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Details of : Trans-13-octadecenoic acid
Canonical Smiles : CCCCC=CCCCCCCCCCCCC(=O)O
Inchi Key : BDLLSHRIFPDGQB-AATRIKPKSA-N
IUPAC : (E)-octadec-13-enoic acid
Pubchem ID : 6161490
Smiles : CCCCC=CCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.26
Volume : 332.192
Density : 0.85
nHA : 2
nHD : 1
nRot : 15
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 7.5
Stereo Centers : 0
TPSA : 37.3
logS : -5.557
logP: 7.13
logD7.4 : 3.53
ABSORPTION
Caco-2 Permeability : -4.922
MDCK Permeability : 0.0000233294
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.007
F20% : 0.115
F30% : 0.652
DISTRIBUTION
PPB : 0.987618
VD : 0.738
BBB Penetration : 0.1
Fu : 0.0124172
METABOLISM
CYP 1A2 inhibitor : 0.32
CYP 1A2 substrate : 0.183
CYP 2C19 inhibitor : 0.186
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.254
CYP 2C9 substrate : 0.99
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.067
CYP 3A4 inhibitor : 0.053
CYP 3A4 substrate : 0.016
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MEDICINAL CHEMISTRY
QED : 0.291
SAscore : 2.059
Fsp : 0.833
MCE-18 : 0
NPscore : 0.941
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 : 0.038
H-HT : 0.018
DILI : 0.013
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.013
Skin Sensitization : 0.95
Carcinogencity : 0.083
Eye Corrosion : 0.978
Eye Irritation : 0.97
Respiratory Toxicity : 0.7
Bioconcentration Factor : 1.484
IGC50 : 5.022
LC50FM : 4.804
LC50DM : 4.473
NR-AR : 0.475
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.15
NR-ER : 0.244
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.983
SR-ARE : 0.293
SR-ATAD5 : 0.005
SR-HSE : 0.44
SR-MMP : 0.615
SR-p53 : 0.066
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 : 2.539
t1/2 : 0.546
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