Canonical Smiles : CC12CCCC(=C)C1CC(CC2)C(C)(C)O
Inchi Key : BOPIMTNSYWYZOC-VNHYZAJKSA-N
IUPAC : 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
Pubchem ID : 91457
Smiles : C=C1CCCC2(C)CCC(C(C)(C)O)CC12
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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 : 12
Flexibility : 0.083
Stereo Centers : 3
TPSA : 20.23
logS : -3.215
logP: 3.853
logD7.4 : 3.644
ABSORPTION
Caco-2 Permeability : -4.482
MDCK Permeability : 0.0000143103
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.003
F20% : 0.049
F30% : 0.005
DISTRIBUTION
PPB : 0.826823
VD : 0.991
BBB Penetration : 0.964
Fu : 0.129439
METABOLISM
CYP 1A2 inhibitor : 0.085
CYP 1A2 substrate : 0.567
CYP 2C19 inhibitor : 0.083
CYP 2C19 substrate : 0.861
CYP 2C9 inhibitor : 0.212
CYP 2C9 substrate : 0.51
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.624
CYP 3A4 inhibitor : 0.095
CYP 3A4 substrate : 0.257
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MEDICINAL CHEMISTRY
QED : 0.667
SAscore : 3.891
Fsp : 0.867
MCE-18 : 39.643
NPscore : 2.801
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 : 0.01
H-HT : 0.071
DILI : 0.038
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.316
Skin Sensitization : 0.074
Carcinogencity : 0.063
Eye Corrosion : 0.208
Eye Irritation : 0.878
Respiratory Toxicity : 0.524
Bioconcentration Factor : 2.67
IGC50 : 4.424
LC50FM : 4.97
LC50DM : 4.498
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.02
NR-ER : 0.118
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.005
SR-ARE : 0.037
SR-ATAD5 : 0.002
SR-HSE : 0.025
SR-MMP : 0.227
SR-p53 : 0.002
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 : 7.227
t1/2 : 0.158
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