Canonical Smiles : CC1=CCC2CC1C2(C)CCC=C(C)CO
Inchi Key : JGINTSAQGRHGMG-WZUFQYTHSA-N
IUPAC : (Z)-5-(2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-en-1-ol
Pubchem ID : 5368743
Smiles : CC(=CCCC1(C)C2CC=C(C)C1C2)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 254.401
Density : 0.865
nHA : 1
nHD : 1
nRot : 4
nRing : 3
Max Ring : 0
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0.444
Stereo Centers : 3
TPSA : 20.23
logS : -3.636
logP: 4.276
logD7.4 : 3.547
ABSORPTION
Caco-2 Permeability : -4.344
MDCK Permeability : 0.0000149186
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.005
F20% : 0.885
F30% : 0.983
DISTRIBUTION
PPB : 0.938402
VD : 3.141
BBB Penetration : 0.737
Fu : 0.0488359
METABOLISM
CYP 1A2 inhibitor : 0.4
CYP 1A2 substrate : 0.283
CYP 2C19 inhibitor : 0.107
CYP 2C19 substrate : 0.628
CYP 2C9 inhibitor : 0.13
CYP 2C9 substrate : 0.385
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.556
CYP 3A4 inhibitor : 0.187
CYP 3A4 substrate : 0.237
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MEDICINAL CHEMISTRY
QED : 0.716
SAscore : 4.952
Fsp : 0.733
MCE-18 : 31
NPscore : 3.681
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.378
DILI : 0.028
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.18
Skin Sensitization : 0.845
Carcinogencity : 0.149
Eye Corrosion : 0.522
Eye Irritation : 0.963
Respiratory Toxicity : 0.298
Bioconcentration Factor : 2.447
IGC50 : 4.02
LC50FM : 5.112
LC50DM : 5.8
NR-AR : 0.019
NR-AR-LBD: 0.004
NR-AhR : 0.004
NR-Aromatase : 0.017
NR-ER : 0.076
NR-ER-LBD : 0.256
NR-PPAR-gamma : 0.005
SR-ARE : 0.045
SR-ATAD5 : 0.004
SR-HSE : 0.141
SR-MMP : 0.707
SR-p53 : 0.006
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 : 17.334
t1/2 : 0.236
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