Canonical Smiles : CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
Inchi Key : LHYHMMRYTDARSZ-CBBWQLFWSA-N
IUPAC : (1R,4R,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
Pubchem ID : 91753440
Smiles : CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 257.037
Density : 0.864
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 4
TPSA : 20.23
logS : -4.037
logP: 4.327
logD7.4 : 3.75
ABSORPTION
Caco-2 Permeability : -4.368
MDCK Permeability : 0.0000156727
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.22
F30% : 0.583
DISTRIBUTION
PPB : 0.967185
VD : 2.281
BBB Penetration : 0.674
Fu : 0.0322352
METABOLISM
CYP 1A2 inhibitor : 0.228
CYP 1A2 substrate : 0.541
CYP 2C19 inhibitor : 0.15
CYP 2C19 substrate : 0.928
CYP 2C9 inhibitor : 0.343
CYP 2C9 substrate : 0.52
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.232
CYP 3A4 inhibitor : 0.124
CYP 3A4 substrate : 0.58
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MEDICINAL CHEMISTRY
QED : 0.669
SAscore : 4.02
Fsp : 0.867
MCE-18 : 36
NPscore : 3.136
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.315
DILI : 0.206
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.16
FDAMDD : 0.041
Skin Sensitization : 0.057
Carcinogencity : 0.058
Eye Corrosion : 0.004
Eye Irritation : 0.061
Respiratory Toxicity : 0.169
Bioconcentration Factor : 2.159
IGC50 : 2.924
LC50FM : 3.398
LC50DM : 4.648
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.004
NR-ER : 0.328
NR-ER-LBD : 0.658
NR-PPAR-gamma : 0.002
SR-ARE : 0.025
SR-ATAD5 : 0.002
SR-HSE : 0.133
SR-MMP : 0.546
SR-p53 : 0.003
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 : 14.246
t1/2 : 0.118
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