Canonical Smiles : CC(C)C12CC1C(=C)C(C2)O
Inchi Key : MDFQXBNVOAKNAY-BBBLOLIVSA-N
IUPAC : (1S,3R,5S)-4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
Pubchem ID : 94147
Smiles : CC(C)C12CC1C(=C)C(C2)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 170.557
Density : 0.892
nHA : 1
nHD : 1
nRot : 1
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 3
TPSA : 20.23
logS : -2.158
logP: 1.693
logD7.4 : 1.8
ABSORPTION
Caco-2 Permeability : -4.381
MDCK Permeability : 0.0000286439
Pgp-inhibitor : 0
Pgp-substrate : 0.022
HIA : 0.007
F20% : 0.019
F30% : 0.004
DISTRIBUTION
PPB : 0.377162
VD : 1.06
BBB Penetration : 0.935
Fu : 0.593697
METABOLISM
CYP 1A2 inhibitor : 0.064
CYP 1A2 substrate : 0.304
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.844
CYP 2C9 inhibitor : 0.022
CYP 2C9 substrate : 0.245
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.383
CYP 3A4 inhibitor : 0.036
CYP 3A4 substrate : 0.253
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MEDICINAL CHEMISTRY
QED : 0.569
SAscore : 4.761
Fsp : 0.8
MCE-18 : 33.222
NPscore : 3.34
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.142
DILI : 0.041
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.242
FDAMDD : 0.348
Skin Sensitization : 0.06
Carcinogencity : 0.784
Eye Corrosion : 0.016
Eye Irritation : 0.972
Respiratory Toxicity : 0.442
Bioconcentration Factor : 1.715
IGC50 : 3.132
LC50FM : 3.843
LC50DM : 4.349
NR-AR : 0.017
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.006
NR-ER : 0.07
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.003
SR-ARE : 0.019
SR-ATAD5 : 0.007
SR-HSE : 0.047
SR-MMP : 0.051
SR-p53 : 0.012
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 : 8.523
t1/2 : 0.155
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