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Details of : 9Z,12Z‐ octadecadienoic acid
Canonical Smiles : CCCCCC=CCC=CCCCCCCCC(=O)O
Inchi Key : OYHQOLUKZRVURQ-HZJYTTRNSA-N
IUPAC : (9Z,12Z)-octadeca-9,12-dienoic acid
Pubchem ID : 5280450
Smiles : CCCCCC=CCC=CCCCCCCCC(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 280.24
Volume : 329.555
Density : 0.85
nHA : 2
nHD : 1
nRot : 14
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 4.667
Stereo Centers : 0
TPSA : 37.3
logS : -5.23
logP: 6.652
logD7.4 : 3.58
ABSORPTION
Caco-2 Permeability : -4.733
MDCK Permeability : 0.0000192293
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.01
F20% : 0.009
F30% : 0.549
DISTRIBUTION
PPB : 0.983907
VD : 0.626
BBB Penetration : 0.196
Fu : 0.0161861
METABOLISM
CYP 1A2 inhibitor : 0.235
CYP 1A2 substrate : 0.171
CYP 2C19 inhibitor : 0.086
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.43
CYP 2C9 substrate : 0.988
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.086
CYP 3A4 inhibitor : 0.085
CYP 3A4 substrate : 0.019
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MEDICINAL CHEMISTRY
QED : 0.318
SAscore : 2.292
Fsp : 0.722
MCE-18 : 0
NPscore : 1.187
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 : 0.009
H-HT : 0.013
DILI : 0.009
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.017
Skin Sensitization : 0.961
Carcinogencity : 0.153
Eye Corrosion : 0.984
Eye Irritation : 0.98
Respiratory Toxicity : 0.712
Bioconcentration Factor : 0.898
IGC50 : 4.453
LC50FM : 5.113
LC50DM : 4.266
NR-AR : 0.676
NR-AR-LBD: 0.005
NR-AhR : 0.01
NR-Aromatase : 0.284
NR-ER : 0.149
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.983
SR-ARE : 0.321
SR-ATAD5 : 0.005
SR-HSE : 0.575
SR-MMP : 0.36
SR-p53 : 0.067
Acute/Aquatic Toxicity Rule : 0
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 : 3.327
t1/2 : 0.628
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