Canonical Smiles : CCCCCC=CC=CC(CCCCCCCC(=O)O)O
Inchi Key : NPDSHTNEKLQQIJ-SIGMCMEVSA-N
IUPAC : (10E,12E)-9-hydroxyoctadeca-10,12-dienoic acid
Pubchem ID : 5282945
Smiles : CCCCCC=CC=CC(CCCCCCCC(=O)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 296.24
Volume : 338.345
Density : 0.876
nHA : 3
nHD : 2
nRot : 14
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 3
Flexibility : 4.667
Stereo Centers : 1
TPSA : 57.53
logS : -3.518
logP: 4.837
logD7.4 : 2.704
ABSORPTION
Caco-2 Permeability : -5.029
MDCK Permeability : 0.0000342688
Pgp-inhibitor : 0.017
Pgp-substrate : 0.026
HIA : 0.063
F20% : 0.955
F30% : 0.955
DISTRIBUTION
PPB : 0.97111
VD : 0.435
BBB Penetration : 0.43
Fu : 0.0174879
METABOLISM
CYP 1A2 inhibitor : 0.07
CYP 1A2 substrate : 0.306
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.681
CYP 2C9 inhibitor : 0.104
CYP 2C9 substrate : 0.986
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.216
CYP 3A4 inhibitor : 0.039
CYP 3A4 substrate : 0.044
|
|
MEDICINAL CHEMISTRY
QED : 0.355
SAscore : 2.873
Fsp : 0.722
MCE-18 : 2
NPscore : 1.833
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.068
H-HT : 0.541
DILI : 0.008
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.21
FDAMDD : 0.941
Skin Sensitization : 0.971
Carcinogencity : 0.31
Eye Corrosion : 0.021
Eye Irritation : 0.61
Respiratory Toxicity : 0.956
Bioconcentration Factor : 0.538
IGC50 : 4.577
LC50FM : 4.604
LC50DM : 4.518
NR-AR : 0.013
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.567
NR-ER : 0.076
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.914
SR-ARE : 0.668
SR-ATAD5 : 0.006
SR-HSE : 0.605
SR-MMP : 0.365
SR-p53 : 0.941
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.603
t1/2 : 0.806
|