Canonical Smiles : Cc(C)C1Ccc(C2C1C(Cc2)C(=O)C)(C)O
Inchi Key : Wlxjhvqykojbbn-Njvjybdusa-N
IUPAC : 1-[(1S,3Ar,4R,7S,7As)-4-Hydroxy-4-Methyl-7-Propan-2-Yl-1,2,3,3A,5,6,7,7A-Octahydroinden-1-Yl]Ethanone
Pubchem ID : 10466745
Smiles : CC(=O)C1CCC2C1C(C(C)C)CCC2(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.19
Volume : 265.827
Density : 0.896
nHA : 2
nHD : 1
nRot : 2
nRing : 2
Max Ring : 9
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.182
Stereo Centers : 5
TPSA : 37.3
logS : -2.491
logP: 2.646
logD7.4 : 2.354
ABSORPTION
Caco-2 Permeability : -4.435
MDCK Permeability : 0.0000237891
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.007
F20% : 0.036
F30% : 0.498
DISTRIBUTION
PPB : 0.884042
VD : 1.047
BBB Penetration : 0.955
Fu : 0.0838129
METABOLISM
CYP 1A2 inhibitor : 0.082
CYP 1A2 substrate : 0.747
CYP 2C19 inhibitor : 0.041
CYP 2C19 substrate : 0.939
CYP 2C9 inhibitor : 0.147
CYP 2C9 substrate : 0.571
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.528
CYP 3A4 inhibitor : 0.066
CYP 3A4 substrate : 0.597
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MEDICINAL CHEMISTRY
QED : 0.803
SAscore : 4.106
Fsp : 0.933
MCE-18 : 39.31
NPscore : 2.677
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.44
DILI : 0.466
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.189
FDAMDD : 0.1
Skin Sensitization : 0.082
Carcinogencity : 0.063
Eye Corrosion : 0.015
Eye Irritation : 0.056
Respiratory Toxicity : 0.564
Bioconcentration Factor : 1.091
IGC50 : 2.92
LC50FM : 3.282
LC50DM : 4.66
NR-AR : 0.003
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.003
NR-ER : 0.608
NR-ER-LBD : 0.747
NR-PPAR-gamma : 0.002
SR-ARE : 0.023
SR-ATAD5 : 0.002
SR-HSE : 0.03
SR-MMP : 0.308
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 20.289
t1/2 : 0.486
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