Canonical Smiles : CCCCC=CC=CC=CCCCCCCCC(=O)O
Inchi Key : CUXYLFPMQMFGPL-MRZTUZPCSA-N
IUPAC : (9E,11Z,13E)-octadeca-9,11,13-trienoic acid
Pubchem ID : 12309425
Smiles : CCCCC=CC=CC=CCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.22
Volume : 326.919
Density : 0.851
nHA : 2
nHD : 1
nRot : 13
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 4
Flexibility : 3.25
Stereo Centers : 0
TPSA : 37.3
logS : -4.893
logP: 6.031
logD7.4 : 3.694
ABSORPTION
Caco-2 Permeability : -4.853
MDCK Permeability : 0.000022194
Pgp-inhibitor : 0.061
Pgp-substrate : 0.004
HIA : 0.006
F20% : 0.184
F30% : 0.368
DISTRIBUTION
PPB : 0.981738
VD : 0.606
BBB Penetration : 0.253
Fu : 0.0141448
METABOLISM
CYP 1A2 inhibitor : 0.125
CYP 1A2 substrate : 0.451
CYP 2C19 inhibitor : 0.052
CYP 2C19 substrate : 0.801
CYP 2C9 inhibitor : 0.122
CYP 2C9 substrate : 0.984
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.709
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.064
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MEDICINAL CHEMISTRY
QED : 0.348
SAscore : 2.536
Fsp : 0.611
MCE-18 : 0
NPscore : 1.275
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 : 0.242
H-HT : 0.699
DILI : 0.008
AMES Toxicity : 0.408
Rat Oral Acute Toxicity : 0.636
FDAMDD : 0.883
Skin Sensitization : 0.985
Carcinogencity : 0.31
Eye Corrosion : 0.274
Eye Irritation : 0.826
Respiratory Toxicity : 0.919
Bioconcentration Factor : 0.718
IGC50 : 4.75
LC50FM : 5.037
LC50DM : 5.614
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.038
NR-Aromatase : 0.617
NR-ER : 0.071
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.415
SR-ARE : 0.937
SR-ATAD5 : 0.009
SR-HSE : 0.916
SR-MMP : 0.225
SR-p53 : 0.995
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 : 1.149
t1/2 : 0.764
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