Canonical Smiles : CC1=CC=C(C(C1)O)C(=C)C
Inchi Key : RVVJRLUVBCUZPU-UHFFFAOYSA-N
IUPAC : 5-methyl-2-(prop-1-en-2-yl)cyclohexa-2,4-dien-1-ol
Pubchem ID :
Smiles : C=C(C)C1=CC=C(C)CC1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 173.841
Density : 0.863
nHA : 1
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 1
TPSA : 20.23
logS : -1.306
logP: 1.429
logD7.4 : 1.147
ABSORPTION
Caco-2 Permeability : -4.486
MDCK Permeability : 0.0000273834
Pgp-inhibitor : 0
Pgp-substrate : 0.003
HIA : 0.016
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.670672
VD : 1.522
BBB Penetration : 0.622
Fu : 0.400882
METABOLISM
CYP 1A2 inhibitor : 0.312
CYP 1A2 substrate : 0.435
CYP 2C19 inhibitor : 0.049
CYP 2C19 substrate : 0.865
CYP 2C9 inhibitor : 0.054
CYP 2C9 substrate : 0.142
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.503
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.454
|
|
MEDICINAL CHEMISTRY
QED : 0.607
SAscore : 4.038
Fsp : 0.4
MCE-18 : 16
NPscore : 2.226
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 : 0.02
H-HT : 0.45
DILI : 0.032
AMES Toxicity : 0.205
Rat Oral Acute Toxicity : 0.342
FDAMDD : 0.728
Skin Sensitization : 0.915
Carcinogencity : 0.721
Eye Corrosion : 0.018
Eye Irritation : 0.962
Respiratory Toxicity : 0.847
Bioconcentration Factor : 0.766
IGC50 : 2.462
LC50FM : 4.008
LC50DM : 3.905
NR-AR : 0.013
NR-AR-LBD: 0.002
NR-AhR : 0.046
NR-Aromatase : 0.004
NR-ER : 0.059
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.003
SR-ARE : 0.222
SR-ATAD5 : 0.007
SR-HSE : 0.034
SR-MMP : 0.076
SR-p53 : 0.008
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 : 3.149
t1/2 : 0.764
|