Canonical Smiles : CC(=CC1CCC2(C1C(CCC2O)(C)O)C)C
Inchi Key : FKMCEEHVCIIPLE-ZSAUSMIDSA-N
IUPAC : (3R,3aR,4S,7R,7aR)-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol
Pubchem ID : 91884956
Smiles : CC(C)=CC1CCC2(C)C(O)CCC(C)(O)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.19
Volume : 265.827
Density : 0.896
nHA : 2
nHD : 2
nRot : 1
nRing : 2
Max Ring : 9
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 5
TPSA : 40.46
logS : -2.901
logP: 3.088
logD7.4 : 2.813
ABSORPTION
Caco-2 Permeability : -4.501
MDCK Permeability : 0.000019114
Pgp-inhibitor : 0.226
Pgp-substrate : 0.041
HIA : 0.026
F20% : 0.514
F30% : 0.098
DISTRIBUTION
PPB : 0.862747
VD : 0.933
BBB Penetration : 0.92
Fu : 0.124423
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.395
CYP 2C19 inhibitor : 0.043
CYP 2C19 substrate : 0.88
CYP 2C9 inhibitor : 0.045
CYP 2C9 substrate : 0.506
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.286
CYP 3A4 inhibitor : 0.194
CYP 3A4 substrate : 0.277
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MEDICINAL CHEMISTRY
QED : 0.69
SAscore : 4.378
Fsp : 0.867
MCE-18 : 42.286
NPscore : 3.055
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.495
DILI : 0.038
AMES Toxicity : 0.042
Rat Oral Acute Toxicity : 0.173
FDAMDD : 0.117
Skin Sensitization : 0.066
Carcinogencity : 0.041
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.543
Bioconcentration Factor : 1.602
IGC50 : 3.235
LC50FM : 4.081
LC50DM : 5.54
NR-AR : 0.002
NR-AR-LBD: 0.004
NR-AhR : 0.001
NR-Aromatase : 0.009
NR-ER : 0.167
NR-ER-LBD : 0.115
NR-PPAR-gamma : 0.004
SR-ARE : 0.037
SR-ATAD5 : 0.005
SR-HSE : 0.164
SR-MMP : 0.882
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 1
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 : 16.57
t1/2 : 0.191
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