Canonical Smiles : Cc1(C2Cc=C(C1C2)Co)C
Inchi Key : Rxbqnmwiqkoscs-Uhfffaoysa-N
IUPAC : (6,6-Dimethyl-2-Bicyclo[3.1.1]Hept-2-Enyl)Methanol
Pubchem ID : 10582
Smiles : CC1(C)C2CC=C(CO)C1C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 170.557
Density : 0.892
nHA : 1
nHD : 1
nRot : 1
nRing : 3
Max Ring : 0
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 2
TPSA : 20.23
logS : -2.638
logP: 2.554
logD7.4 : 2.871
ABSORPTION
Caco-2 Permeability : -4.254
MDCK Permeability : 0.0000282495
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.004
F20% : 0.894
F30% : 0.949
DISTRIBUTION
PPB : 0.518814
VD : 1.161
BBB Penetration : 0.986
Fu : 0.454605
METABOLISM
CYP 1A2 inhibitor : 0.126
CYP 1A2 substrate : 0.12
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.657
CYP 2C9 inhibitor : 0.042
CYP 2C9 substrate : 0.658
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.593
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.211
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MEDICINAL CHEMISTRY
QED : 0.569
SAscore : 4.435
Fsp : 0.8
MCE-18 : 30.667
NPscore : 2.716
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 : 0.004
H-HT : 0.084
DILI : 0.242
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.726
Skin Sensitization : 0.436
Carcinogencity : 0.339
Eye Corrosion : 0.904
Eye Irritation : 0.988
Respiratory Toxicity : 0.949
Bioconcentration Factor : 1.585
IGC50 : 3.97
LC50FM : 4.99
LC50DM : 5.063
NR-AR : 0.009
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.007
NR-ER : 0.143
NR-ER-LBD : 0.105
NR-PPAR-gamma : 0.006
SR-ARE : 0.026
SR-ATAD5 : 0.003
SR-HSE : 0.024
SR-MMP : 0.117
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.32
t1/2 : 0.359
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