CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O

1. Physicochemical Property
Property Value Comment
Molecular Weight 424.14 Contain hydrogen atoms. Optimal:100~600
Volume 383.13 Van der Waals volume
Density 1.107 Density = MW / Volume
nHA 10.0 Number of hydrogen bond acceptors. Optimal:0~12
nHD 3.0 Number of hydrogen bond donors. Optimal:0~7
nRot 1.0 Number of rotatable bonds. Optimal:0~11
nRing 1.0 Number of rings. Optimal:0~6
MaxRing 12.0 Number of atoms in the biggest ring. Optimal:0~18
nHet 10.0 Number of heteroatoms. Optimal:1~15
fChar 0.0 Formal charge. Optimal:-4 ~4
nRig 27.0 Number of rigid bonds. Optimal:0~30

0
Flexibility 0.037 Flexibility = nRot /nRig
Stereo Centers
TPSA
logS
11.0
148.82
-2.517 3.
Stereo Centers. Optimal: ≤ 2
Topological Polar Surface Area. Optimal:0~140
The logarithm of aqueous solubility value.
b
The logarithm of the n-octanol/water distribution
logP 1.183
coefficients at pH=7.4.
la
The logarithm of the n-octanol/water distribution
logD 1.836
coefficient.
Acid-base dissociation constant (pKa) value represents
ET

pka (Acid) 6.666

the strength of a drug molecule's acidity or basicity.
Acid-base dissociation constant (pKa) value represents
pka (Base) 5.378
the strength of a drug molecule's acidity or basicity.
The predicted melting point of a compound is expressed in
degrees Celsius (°C).
M

Melting point 196.504

Melting points below 25°C are classified as liquids, while
melting points above 25°C are classified as solids.
The predicted melting point of a compound is expressed in
D

Boiling point 261.549 degrees Celsius (°C).

A normal boiling point below 25°C is categorized as a gas.
A

2. Medicinal Chemistry
Property Value Decision Comment

Page 1
 ■ A measure of drug-likeness based on the
concept of desirability;
QED 0.314 ● ■ Attractive: > 0.67;
■ unattractive: 0.49~0.67;
■ too complex: < 0.34
■ ES: Easy to synthesize; HS: Hard to synthesize;
GASA 1.0 ● ■ The output value represents the probability of
being difficult to synthesize, ranging from 0 to 1.
■ Synthetic accessibility score is designed to
estimate ease of synthesis of drug-like molecules.
Synth 6.0 ●
■ SAscore ≥ 6, difficult to synthesize; SAscore <6,
easy to synthesize
■ The number of sp3 hybridized carbons / total
carbon count, correlating with melting point and
Fsp3 0.85 ●
solubility.
■ Fsp3 ≥0.42 is considered a suitable value.
■ MCE-18 stands for medicinal chemistry
MCE-18 156.892 ● evolution.
■ MCE-18≥45 is considered a suitable value.
■ Natural product-likeness score.

0
■ This score is typically in the range from -5 to 5.
NPscore 3.224 -
■ The higher the score is, the higher the

Lipinski Rule 0.0 ● 3.

probability is that the molecule is a NP.
■ MW ≤ 500; logP ≤ 5; Hacc ≤ 10; Hdon ≤ 5
■ If two properties are out of range, a poor
absorption or permeability is possible, one is
acceptable.
b
■ logP > 3; TPSA < 75
● ■ Compounds with a high log P (>3) and low
la
Pfizer Rule 0.0
TPSA (<75) are likely to be toxic.
■ MW ≤ 400; logP ≤ 4
ET

GSK Rule 1.0 ● ■ Compounds satisfying the GSK rule may have a
more favorable ADMET profile
■ 200 ≤ MW ≤ 500; -2 ≤ logD ≤ 5
Golden
0.0 ● ■ Compounds satisfying the Golden Triangle rule
Triangle
may have a more favorable ADMET profile.
M

frequent hitters, Alpha-screen artifacts and

PAINS 0 alerts - reactive compound 480 substructures (J Med
Chem 201053:2719-40)
ALARM NMR 1 alerts - Thiol reactive compounds.
D

undesirable, reactive compounds 176

BMS 0 alerts -
substructures (J Chem Inf Model 200646:1060-8)
A

Chelator Rule 0 alerts - Chelating compounds.

■ Category 0: non-colloidal aggregators;
Colloidal ■ Category 1: colloidal aggregators.
0.013 -
aggregators ■ The output value is the probability of being
colloidal aggregators, within the range of 0 to 1.

Page 2
 ■ Category 0: non-fLuc inhibitors;
■ Category 1: fLuc inhibitors.
FLuc inhibitors 0.0 ●
■ The output value is the probability of being fLuc
inhibitors, within the range of 0 to 1.
■ Category 0: non-blue fluorescence;
Blue ■ Category 1: blue fluorescence.
0.009 ●
fluorescence ■ The output value is the probability of being blue
fluorescence, within the range of 0 to 1.
■ Category 0: non-green fluorescence;
Green ■ Category 1: green fluorescence.
0.113 ●
fluorescence ■ The output value is the probability of being
green fluorescence, within the range of 0 to 1.
■ Category 0: non-reactive compound;
Reactive ■ Category 1: reactive compound.
0.248 ●
compounds ■ The output value is the probability of being
reactive compound, within the range of 0 to 1.
■ Category 0: non-promiscuous compound;
■ Category 1: promiscuous compound.
Promiscuous
0.004 ● ■ The output value is the probability of being
compounds
promiscuous compound, within the range of 0 to
1.

0
3. Absorption
Property
Caco-2
Permeability
Value

-5.173
Decision

●
Comment
3.
Optimal: higher than -5.15 Log unit
b
■ low permeability: < 2 × 10-6 cm/s
MDCK
● ■ medium permeability: 2-20 × 10-6 cm/s
la
-4.801
Permeability
■ high passive permeability: > 20 × 10-6 cm/s
■ The experimental data for Peff was logarithmically
ET

transformed (logPeff).
■ Molecules with log Peff values below 2.0 were
PAMPA 0.999 ●
classified as low-permeability (Category 0), while
those with log Peff values exceeding 2.5 were
classified as high-permeability (Category 1).
■ Category 1: Inhibitor;
M

■ Category 0: Non-inhibitor;
Pgp-inhibitor 0.001 ●
■ The output value is the probability of being
Pgp-inhibitor
D

■ Category 1: substrate;
■ Category 0: Non-substrate;
Pgp-substrate 0.9 ●
■ The output value is the probability of being
Pgp-substrate
A

■ Human Intestinal Absorption

■ Category 1: HIA+( HIA < 30%);
HIA 0.106 ●
■ Category 0: HIA-( HIA >= 30%);
■ The output value is the probability of being HIA+

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 ■ 20% Bioavailability
■ Category 1: F 20% + (bioavailability < 20%);
F20% 0.009 ● ■ Category 0: F 20% - (bioavailability ≥ 20%);
■ The output value is the probability of being F 20%
+
■ 30% Bioavailability
■ Category 1: F 30% + (bioavailability < 30%);
F30% 0.048 ● ■ Category 0: F 30% - (bioavailability ≥ 30%);
■ The output value is the probability of being F 30%
+
■ 50% Bioavailability
■ Category 1: F 50% + (bioavailability < 50%);
F50% 0.615 ● ■ Category 0: F 50% - (bioavailability ≥ 50%);
■ The output value is the probability of being F 50%
+

4. Distribution
Property Value Decision Comment
■ Plasma Protein Binding
Optimal: < 90%.

0
PPB 29.156 ●
■ Drugs with high protein-bound may have a low
therapeutic index.

VDss

BBB
-0.055

0.003
●

●
3.
■ Volume Distribution
■ Optimal: 0.04-20L/kg
■ Blood-Brain Barrier Penetration
■ Category 1: BBB+; Category 0: BBB-;
b
■ The output value is the probability of being BBB+
■ The fraction unbound in plasms
la
Fu 64.96 ●
■ Low: <5%; Middle: 5~20%; High: > 20%
■ Category 0: Non-inhibitor; Category 1: inhibitor.
OATP1B1
ET

0.115 ● ■ The output value is the probability of being

inhibitor
inhibitor, within the range of 0 to 1.
■ Category 0: Non-inhibitor; Category 1: inhibitor.
OATP1B3
0.933 ● ■ The output value is the probability of being
inhibitor
inhibitor, within the range of 0 to 1.
M

■ Category 0: Non-inhibitor; Category 1: inhibitor.

BCRP
0.001 ● ■ The output value is the probability of being
inhibitor
inhibitor, within the range of 0 to 1.
■ Category 0: Non-inhibitor; Category 1: inhibitor.
D

MRP1
0.829 ● ■ The output value is the probability of being
inhibitor
inhibitor, within the range of 0 to 1.
A

5. Metabolism
Property Value Decision Comment
■ Category 1: Inhibitor; Category 0: Non-inhibitor;
CYP1A2
0.0 ● ■ The output value is the probability of being
inhibitor
inhibitor.

Page 4
 ■ Category 1: Substrate; Category 0: Non-substrate;
CYP1A2
0.002 ● ■ The output value is the probability of being
substrate
substrate.
■ Category 1: Inhibitor; Category 0: Non-inhibitor;
CYP2C19
0.0 ● ■ The output value is the probability of being
inhibitor
inhibitor.
■ Category 1: Substrate; Category 0: Non-substrate;
CYP2C19
0.014 ● ■ The output value is the probability of being
substrate
substrate.
■ Category 1: Inhibitor; Category 0: Non-inhibitor;
CYP2C9
0.0 ● ■ The output value is the probability of being
inhibitor
inhibitor.
■ Category 1: Substrate; Category 0: Non-substrate;
CYP2C9
0.001 ● ■ The output value is the probability of being
substrate
substrate.
■ Category 1: Inhibitor; Category 0: Non-inhibitor;
CYP2D6
0.0 ● ■ The output value is the probability of being
inhibitor
inhibitor.
■ Category 1: Substrate; Category 0: Non-substrate;
CYP2D6
0.0 ● ■ The output value is the probability of being

0
substrate
substrate.
■ Category 1: Inhibitor; Category 0: Non-inhibitor;
CYP3A4
inhibitor

CYP3A4
0.005

0.014
●

●
inhibitor.
3.
■ The output value is the probability of being

■ Category 1: Substrate; Category 0: Non-substrate;

■ The output value is the probability of being
b
substrate
substrate.
■ Category 1: Inhibitor; Category 0: Non-inhibitor;
la
CYP2B6
0.0 ● ■ The output value is the probability of being
inhibitor
inhibitor.
ET

■ Category 1: Substrate; Category 0: Non-substrate;

CYP2B6
0.0 ● ■ The output value is the probability of being
substrate
substrate.
■ Category 1: Inhibitor; Category 0: Non-inhibitor;
CYP2C8
0.011 ● ■ The output value is the probability of being
inhibitor
inhibitor.
M

■ human liver microsomal (HLM) stability

■ Category 0: stable+ (HLM > 30 min); Category 1:
HLM unstable- ( HLM ≤ 30 min). The output value is the
0.414 ●
D

Stability probability of human liver microsomal instability,

where a value closer to 1 indicates a higher likelihood
of instability. The range is between 0 and 1.
A

6. Excretion
Property Value Decision Comment

Page 5
 ■ The unit of predicted CLplasma penetration is
ml/min/kg. >15 ml/min/kg: high clearance; 5-15
CLplasma 1.955 ●
ml/min/kg: moderate clearance; < 5 ml/min/kg: low
clearance.
■ The unit of predicted T1/2 is hours.
■ ultra-short half-life drugs: 1/2 < 1 hour; short
T1/2 3.291 ● half-life drugs: T1/2 between 1-4 hours; intermediate
short half-life drugs: T1/2 between 4-8 hours; long
half-life drugs: T1/2 > 8 hours.

7. Toxicity
Property Value Decision Comment
■ Molecules with IC50 ≤10µM or ≥50% inhibition at
10 µM were classified as hERG+ (Category 1),
■ while molecules with IC50 >10µM or < 50%
hERG
0.017 ● inhibition at 10µM were classified as hERG -
Blockers
(Category 0).
■ The output value is the probability of being hERG+,
within the range of 0 to 1.
■ Molecules with IC50 ≤10 µM are classified as

0
hERG+ (Category 1),
hERG
■ and molecules with IC50 > 10µM are classified as
●
Blockers
(10um)
0.25
hERG- (Category 0).

3.
■ The output value is the probability of being hERG+,
within the range of 0 to 1.
■ Drug Induced Liver Injury.
b
■ Category 1: drugs with a high risk of DILI;
DILI 0.493 ●
■ Category 0: drugs with no risk of DILI.
■ The output value is the probability of being toxic.
la
■ AMES Toxicity
AMES Muta ■ Category 1: Ames positive(+);
0.789 ●
ET

genicity ■ Category 0: Ames negative(-);

■ The output value is the probability of being toxic.
■ Rat Oral Acute Toxicity.
Rat Oral ■ Category 0: low-toxicity, > 500 mg/kg;
Acute 0.364 ● ■ Category 1: high-toxicity; < 500 mg/kg.
Toxicity ■ The output value is the probability of being toxic,
M

within the range of 0 to 1.

■ FDA Maximum (Recommended) Daily Dose.
■ Category 1: FDAMDD (+);
FDAMDD 0.645 ●
D

■ Category 0: FDAMDD (-);

The output value is the probability of being positive.
■ Category 1: Sensitizer;
A

Skin Sensiti ■ Category 0: Non-sensitizer.

0.915 ●
zation ■ The output value is the probability of being toxic,
within the range of 0 to 1.
■ Category 1: carcinogens;
Carcinogeni
0.633 ● ■ Category 0: non-carcinogens;
city
■ The output value is the probability of being toxic.

Page 6
 ■ Eye Corrosion
■ Category 1: corrosives;
Eye
0.001 ● Category 0: noncorrosives;
Corrosion
■ The output value is the probability of being
corrosives.
■ Eye Irritation
Eye ■ Category 1: irritants;
0.099 ●
Irritation Category 0: nonirritants;
■ The output value is the probability of being irritants.
■ Category 1: respiratory toxicants;
■ Category 0: non-respiratory toxicants.
Respiratory 0.071 ●
■ The output value is the probability of being toxic,
within the range of 0 to 1.
■ Human Hepatotoxicity
Human Hep ■ Category 1: H-HT positive(+);
0.586 ●
atotoxicity ■ Category 0: H-HT negative(-);
■ The output value is the probability of being toxic.
■ Category 0: non-nephrotoxic (-);
Drug-induce
■ Category 1: nephrotoxic (+).
d Nephrotox 0.723 ●
■ The output value is the probability of being
icity
nephrotoxic (+), within the range of 0 to 1.

0
■ Category 0: non-ototoxicity (-);
■ Category 1: ototoxicity (+).
Ototoxicity

Hematotoxic
0.733 ●

3.
■ The output value is the probability of being
ototoxicity (+), within the range of 0 to 1.
■ Category 0: non-hematotoxicity (-);
■ Category 1: hematotoxicity (+).
b
0.295 ●
ity ■ The output value is the probability of being
hematotoxicity (+), within the range of 0 to 1.
la
■ Category 0: non-Genotoxicity (-);
■ Category 1: Genotoxicity (+).
Genotoxicity 0.983 ●
■ The output value is the probability of being
ET

ototoxicity (+), within the range of 0 to 1.

■ Category 0: non-cytotoxicity (-);
RPMI-8226
■ Category 1: cytotoxicity (+).
Immunitoxici 0.132 ●
■ The output value is the probability of being
ty
ototoxicity (+), within the range of 0 to 1.
M

■ Category 0: non-cytotoxicity (-);

A549 ■ Category 1: cytotoxicity (+).
0.045 ●
Cytotoxicity ■ The output value is the probability of being
ototoxicity (+), within the range of 0 to 1.
D

■ Category 0: non-cytotoxicity (-);

Hek293 ■ Category 1: cytotoxicity (+).
0.117 ●
Cytotoxicity ■ The output value is the probability of being
A

ototoxicity (+), within the range of 0 to 1.

■ Category 0: non-neurotoxic (-);
Drug-induce
■ Category 1: neurotoxic (+).
d Neurotoxi 0.47 ●
■ The output value is the probability of being
city
neurotoxic (+), within the range of 0 to 1.

Page 7
 8. Environmental toxicity
Property Value Comment
■ Bioconcentration factors are used for considering secondary
Bioconcentration poisoning potential and assessing risks to human health via the
1.118
Factors food chain.
■ The unit is −log10[(mg/L)/(1000*MW)]
■ Tetrahymena pyriformis 50 percent growth inhibition
IGC50 3.802 concentration.
■ The unit is −log10[(mg/L)/(1000*MW)]
■ 96-hour fathead minnow 50 percent lethal concentration.
LC50FM 4.935
■ The unit is −log10[(mg/L)/(1000*MW)]
■ 48-hour daphnia magna 50 percent lethal concentration.
LC50DM 5.655
■ The unit is −log10[(mg/L)/(1000*MW)]

9. Tox21 pathway
Property Value Decision Comment
■ Aryl hydrocarbon receptor
■ Category 1: actives ;

0
NR-AhR 0.001 ●
■ Category 0: inactives;
■ The output value is the probability of being active.

NR-AR 0.022 ●
■ Androgen receptor

3.
■ Category 1: actives ;
■ Category 0: inactives;
■ The output value is the probability of being active.
b
■ Androgen receptor ligand-binding domain
■ Category 1: actives ;
●
la
NR-AR-LBD 0.0
■ Category 0: inactives;
■ The output value is the probability of being active.
■ Category 1: actives ;
ET

NR-Aromatase 0.011 ● ■ Category 0: inactives;

■ The output value is the probability of being active.
■ Estrogen receptor
■ Category 1: actives ;
NR-ER 0.059 ●
■ Category 0: inactives;
M

■ The output value is the probability of being active.

■ Estrogen receptor ligand-binding domain
■ Category 1: actives ;
NR-ER-LBD 0.004 ●
■ Category 0: inactives;
D

■ The output value is the probability of being active.

■ Peroxisome proliferator-activated receptor gamma
NR-PPAR-gam ■ Category 1: actives ;
A

0.0 ●
ma ■ Category 0: inactives;
■ The output value is the probability of being active.
■ Antioxidant response element
■ Category 1: actives ;
SR-ARE 0.003 ●
■ Category 0: inactives;
■ The output value is the probability of being active.

Page 8
 ■ ATPase family AAA domain-containing protein 5
■ Category 1: actives ;
SR-ATAD5 0.001 ●
■ Category 0: inactives;
■ The output value is the probability of being active.
■ Heat shock factor response element
■ Category 1: actives ;
SR-HSE 0.0 ●
■ Category 0: inactives;
■ The output value is the probability of being active.
■ Mitochondrial membrane potential
■ Category 1: actives ;
SR-MMP 0.002 ●
■ Category 0: inactives;
■ The output value is the probability of being active.
■ p53, a tumor suppressor protein
■ Category 1: actives ;
SR-p53 0.194 ●
■ Category 0: inactives;
■ The output value is the probability of being active.

10. Toxicophore Rules

Property Value Comment

0
■ 20 substructures;
Acute Toxicity Rule 0
■ acute toxicity during oral administration
Genotoxic
Carcinogenicity
Rule
NonGenotoxic
0
■ 117 substructures;

3.
■ carcinogenicity or mutagenicity

■ 23 substructures;
b
Carcinogenicity 0
■ carcinogenicity through nongenotoxic mechanisms
Rule
la
Skin Sensitization ■ 155 substructures;
1 alerts
Rule ■ skin irritation
Aquatic Toxicity ■ 99 substructures;
ET

4 alerts
Rule ■ toxicity to liquid(water)
NonBiodegradable ■ 19 substructures;
2 alerts
Rule ■ non-biodegradable
■ 164 substructures;
SureChEMBL Rule 0
■ MedChem unfriendly status
M

Toxicophores Rule 0 154 toxic substructures from FAF-Drug4

D
A

Page 9