Canonical Smiles : CCCCCCC=CC=CCCCCCCCC(=O)O
Inchi Key : JBYXPOFIGCOSSB-UHFFFAOYSA-N
IUPAC : octadeca-9,11-dienoic acid
Pubchem ID : 74607
Smiles : CCCCCCC=CC=CCCCCCCCC(=O)O
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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 : -5.13
logP: 6.488
logD7.4 : 3.73
ABSORPTION
Caco-2 Permeability : -4.906
MDCK Permeability : 0.0000225531
Pgp-inhibitor : 0.027
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.82
F30% : 0.838
DISTRIBUTION
PPB : 0.984382
VD : 0.621
BBB Penetration : 0.141
Fu : 0.0126329
METABOLISM
CYP 1A2 inhibitor : 0.223
CYP 1A2 substrate : 0.267
CYP 2C19 inhibitor : 0.103
CYP 2C19 substrate : 0.716
CYP 2C9 inhibitor : 0.219
CYP 2C9 substrate : 0.989
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.524
CYP 3A4 inhibitor : 0.104
CYP 3A4 substrate : 0.039
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MEDICINAL CHEMISTRY
QED : 0.318
SAscore : 2.298
Fsp : 0.722
MCE-18 : 0
NPscore : 1.097
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 : 0.094
H-HT : 0.62
DILI : 0.009
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.222
FDAMDD : 0.808
Skin Sensitization : 0.98
Carcinogencity : 0.245
Eye Corrosion : 0.893
Eye Irritation : 0.938
Respiratory Toxicity : 0.964
Bioconcentration Factor : 0.919
IGC50 : 4.899
LC50FM : 4.762
LC50DM : 5.174
NR-AR : 0.018
NR-AR-LBD: 0.003
NR-AhR : 0.016
NR-Aromatase : 0.645
NR-ER : 0.105
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.93
SR-ARE : 0.656
SR-ATAD5 : 0.007
SR-HSE : 0.907
SR-MMP : 0.696
SR-p53 : 0.979
Acute/Aquatic Toxicity Rule : 0
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 : 1.565
t1/2 : 0.729
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