Canonical Smiles : CC1(C2CC1C(=C)C(C2)O)C
Inchi Key : LCYXQUJDODZYIJ-UHFFFAOYSA-N
IUPAC : 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
Pubchem ID : 102667
Smiles : CC1(C2CC1C(=C)C(C2)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 170.557
Density : 0.892
nHA : 1
nHD : 1
nRot : 0
nRing : 3
Max Ring : 0
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0
Stereo Centers : 3
TPSA : 20.23
logS : -2.475
logP: 2.049
logD7.4 : 1.929
ABSORPTION
Caco-2 Permeability : -4.432
MDCK Permeability : 0.0000306853
Pgp-inhibitor : 0
Pgp-substrate : 0.007
HIA : 0.006
F20% : 0.014
F30% : 0.002
DISTRIBUTION
PPB : 0.391988
VD : 1.103
BBB Penetration : 0.924
Fu : 0.556733
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.122
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.767
CYP 2C9 inhibitor : 0.041
CYP 2C9 substrate : 0.689
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.591
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.231
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MEDICINAL CHEMISTRY
QED : 0.526
SAscore : 4.694
Fsp : 0.8
MCE-18 : 34.667
NPscore : 3.129
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 : 0.008
H-HT : 0.146
DILI : 0.026
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.076
FDAMDD : 0.88
Skin Sensitization : 0.053
Carcinogencity : 0.112
Eye Corrosion : 0.14
Eye Irritation : 0.973
Respiratory Toxicity : 0.954
Bioconcentration Factor : 2.134
IGC50 : 4.555
LC50FM : 5.514
LC50DM : 5.655
NR-AR : 0.008
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.005
NR-ER : 0.182
NR-ER-LBD : 0.085
NR-PPAR-gamma : 0.009
SR-ARE : 0.019
SR-ATAD5 : 0.003
SR-HSE : 0.02
SR-MMP : 0.078
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 : 9.502
t1/2 : 0.116
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