Canonical Smiles : CC12CCCC(C1CC(CC2)C(C)(C)O)(C)O
Inchi Key : LKKDASYGWYYFIK-QHSBEEBCSA-N
IUPAC : (1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
Pubchem ID : 165258
Smiles : CC12CCCC(C1CC(CC2)C(C)(C)O)(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.21
Volume : 268.464
Density : 0.895
nHA : 2
nHD : 2
nRot : 1
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 4
TPSA : 40.46
logS : -1.99
logP: 3.102
logD7.4 : 2.381
ABSORPTION
Caco-2 Permeability : -4.47
MDCK Permeability : 0.0000151108
Pgp-inhibitor : 0.025
Pgp-substrate : 0
HIA : 0.006
F20% : 0.009
F30% : 0.177
DISTRIBUTION
PPB : 0.843566
VD : 1.149
BBB Penetration : 0.875
Fu : 0.1761
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.43
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.909
CYP 2C9 inhibitor : 0.107
CYP 2C9 substrate : 0.46
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.247
CYP 3A4 inhibitor : 0.063
CYP 3A4 substrate : 0.251
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MEDICINAL CHEMISTRY
QED : 0.739
SAscore : 4.063
Fsp : 1
MCE-18 : 45.333
NPscore : 2.848
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 : 0.014
H-HT : 0.049
DILI : 0.026
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.063
Skin Sensitization : 0.096
Carcinogencity : 0.04
Eye Corrosion : 0.078
Eye Irritation : 0.758
Respiratory Toxicity : 0.089
Bioconcentration Factor : 1.342
IGC50 : 3.95
LC50FM : 3.815
LC50DM : 4.251
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.041
NR-ER : 0.217
NR-ER-LBD : 0.069
NR-PPAR-gamma : 0.004
SR-ARE : 0.044
SR-ATAD5 : 0.002
SR-HSE : 0.009
SR-MMP : 0.492
SR-p53 : 0.001
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 : 8.425
t1/2 : 0.322
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