Canonical Smiles : CCCCCCCCC=CCCCCCCCCCCCC(=O)O
Inchi Key : DPUOLQHDNGRHBS-KTKRTIGZSA-N
IUPAC : (Z)-docos-13-enoic acid
Pubchem ID : 5281116
Smiles : CCCCCCCCC=CCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.32
Volume : 401.376
Density : 0.843
nHA : 2
nHD : 1
nRot : 19
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 9.5
Stereo Centers : 0
TPSA : 37.3
logS : -6.362
logP: 8.712
logD7.4 : 3.861
ABSORPTION
Caco-2 Permeability : -5.055
MDCK Permeability : 0.0000177815
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.007
F20% : 0.194
F30% : 0.897
DISTRIBUTION
PPB : 0.99173
VD : 1.141
BBB Penetration : 0.028
Fu : 0.0101924
METABOLISM
CYP 1A2 inhibitor : 0.232
CYP 1A2 substrate : 0.165
CYP 2C19 inhibitor : 0.26
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.116
CYP 2C9 substrate : 0.993
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.046
CYP 3A4 inhibitor : 0.092
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.194
SAscore : 2.099
Fsp : 0.864
MCE-18 : 0
NPscore : 0.725
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 : 0.083
H-HT : 0.014
DILI : 0.015
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.012
Skin Sensitization : 0.961
Carcinogencity : 0.059
Eye Corrosion : 0.975
Eye Irritation : 0.939
Respiratory Toxicity : 0.654
Bioconcentration Factor : 2.085
IGC50 : 5.468
LC50FM : 4.155
LC50DM : 5.013
NR-AR : 0.257
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.214
NR-ER : 0.312
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.978
SR-ARE : 0.378
SR-ATAD5 : 0.003
SR-HSE : 0.61
SR-MMP : 0.722
SR-p53 : 0.085
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 : 2.605
t1/2 : 0.309
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