Canonical Smiles : CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
Inchi Key : JLIDBLDQVAYHNE-YKALOCIXSA-N
IUPAC : (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Pubchem ID : 5280896
Smiles : CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 264.14
Volume : 281.418
Density : 0.939
nHA : 4
nHD : 2
nRot : 3
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 10
Flexibility : 0.3
Stereo Centers : 1
TPSA : 74.6
logS : -2.465
logP: 2.342
logD7.4 : 1.656
ABSORPTION
Caco-2 Permeability : -5.187
MDCK Permeability : 0.0000248187
Pgp-inhibitor : 0.001
Pgp-substrate : 0.026
HIA : 0.021
F20% : 0.003
F30% : 0.001
DISTRIBUTION
PPB : 0.79896
VD : 0.343
BBB Penetration : 0.572
Fu : 0.0919085
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.334
CYP 2C19 inhibitor : 0.048
CYP 2C19 substrate : 0.087
CYP 2C9 inhibitor : 0.355
CYP 2C9 substrate : 0.613
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.133
CYP 3A4 inhibitor : 0.016
CYP 3A4 substrate : 0.27
|
|
MEDICINAL CHEMISTRY
QED : 0.605
SAscore : 3.792
Fsp : 0.467
MCE-18 : 29.545
NPscore : 2.722
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.857
DILI : 0.243
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.691
FDAMDD : 0.751
Skin Sensitization : 0.945
Carcinogencity : 0.375
Eye Corrosion : 0.004
Eye Irritation : 0.142
Respiratory Toxicity : 0.811
Bioconcentration Factor : 0.259
IGC50 : 2.655
LC50FM : 3.198
LC50DM : 3.792
NR-AR : 0.937
NR-AR-LBD: 0.848
NR-AhR : 0.016
NR-Aromatase : 0.424
NR-ER : 0.34
NR-ER-LBD : 0.054
NR-PPAR-gamma : 0.008
SR-ARE : 0.721
SR-ATAD5 : 0.047
SR-HSE : 0.308
SR-MMP : 0.053
SR-p53 : 0.026
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.678
t1/2 : 0.881
|