Canonical Smiles : CC1=C(C(CCC1O)(C)C)C=CC(C)O
Inchi Key : OFNWHGQGQMQIGF-AATRIKPKSA-N
IUPAC : 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol
Pubchem ID : 14565843
Smiles : CC1=C(C=CC(C)O)C(C)(C)CCC1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 210.16
Volume : 237.155
Density : 0.886
nHA : 2
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.286
Stereo Centers : 2
TPSA : 40.46
logS : -1.967
logP: 1.844
logD7.4 : 1.776
ABSORPTION
Caco-2 Permeability : -4.488
MDCK Permeability : 0.0000248282
Pgp-inhibitor : 0.028
Pgp-substrate : 0.303
HIA : 0.013
F20% : 0.01
F30% : 0.01
DISTRIBUTION
PPB : 0.69844
VD : 1.674
BBB Penetration : 0.607
Fu : 0.314625
METABOLISM
CYP 1A2 inhibitor : 0.031
CYP 1A2 substrate : 0.187
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.879
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.701
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.647
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.375
|
|
MEDICINAL CHEMISTRY
QED : 0.735
SAscore : 3.842
Fsp : 0.692
MCE-18 : 23.636
NPscore : 2.843
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.237
DILI : 0.055
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.194
FDAMDD : 0.858
Skin Sensitization : 0.557
Carcinogencity : 0.605
Eye Corrosion : 0.006
Eye Irritation : 0.058
Respiratory Toxicity : 0.96
Bioconcentration Factor : 0.639
IGC50 : 2.265
LC50FM : 3.01
LC50DM : 3.671
NR-AR : 0.11
NR-AR-LBD: 0.006
NR-AhR : 0.002
NR-Aromatase : 0.098
NR-ER : 0.193
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.697
SR-ARE : 0.041
SR-ATAD5 : 0.005
SR-HSE : 0.065
SR-MMP : 0.574
SR-p53 : 0.02
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 : 6.718
t1/2 : 0.617
|