Canonical Smiles : CC1C2CC(C3(CCC=C(C3C2OC1=O)C)C)O
Inchi Key : AFZHVVHYFIWSIN-QBOXMOKDSA-N
IUPAC : (3S,3aS,5S,5aS,9aS,9bS)-5-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
Pubchem ID : 101287066
Smiles : CC1=CCCC2(C)C(O)CC3C(C)C(=O)OC3C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 250.16
Volume : 263.425
Density : 0.95
nHA : 3
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 6
TPSA : 46.53
logS : -2.924
logP: 3.045
logD7.4 : 2.413
ABSORPTION
Caco-2 Permeability : -4.535
MDCK Permeability : 0.0000304499
Pgp-inhibitor : 0
Pgp-substrate : 0.023
HIA : 0.091
F20% : 0.026
F30% : 0.525
DISTRIBUTION
PPB : 0.616452
VD : 1.117
BBB Penetration : 0.875
Fu : 0.339879
METABOLISM
CYP 1A2 inhibitor : 0.102
CYP 1A2 substrate : 0.326
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.754
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.225
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.34
CYP 3A4 inhibitor : 0.273
CYP 3A4 substrate : 0.278
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MEDICINAL CHEMISTRY
QED : 0.53
SAscore : 4.575
Fsp : 0.8
MCE-18 : 50.667
NPscore : 3.545
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.778
DILI : 0.174
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.625
FDAMDD : 0.316
Skin Sensitization : 0.08
Carcinogencity : 0.08
Eye Corrosion : 0.004
Eye Irritation : 0.024
Respiratory Toxicity : 0.811
Bioconcentration Factor : 1.383
IGC50 : 3.653
LC50FM : 4.87
LC50DM : 6.659
NR-AR : 0.022
NR-AR-LBD: 0.006
NR-AhR : 0.003
NR-Aromatase : 0.006
NR-ER : 0.089
NR-ER-LBD : 0.695
NR-PPAR-gamma : 0.005
SR-ARE : 0.031
SR-ATAD5 : 0.022
SR-HSE : 0.066
SR-MMP : 0.485
SR-p53 : 0.021
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 18.197
t1/2 : 0.11
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