Canonical Smiles : Cccccccccccccc=Cc=Cc(=O)Ncc(C)C
Inchi Key : Qqcgkizhtjlrnn-Nbrvcocjsa-N
IUPAC : (2E,4E)-N-(2-Methylpropyl)Octadeca-2,4-Dienamide
Pubchem ID : 9974234
Smiles : CCCCCCCCCCCCC=CC=CCC(=O)NCC(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 335.32
Volume : 400.946
Density : 0.836
nHA : 2
nHD : 1
nRot : 17
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 5.667
Stereo Centers : 0
TPSA : 29.1
logS : -4.889
logP: 7.442
logD7.4 : 4.843
ABSORPTION
Caco-2 Permeability : -4.749
MDCK Permeability : 0.0000118043
Pgp-inhibitor : 0.013
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.318
F30% : 0.955
DISTRIBUTION
PPB : 0.983982
VD : 1.058
BBB Penetration : 0.234
Fu : 0.0209161
METABOLISM
CYP 1A2 inhibitor : 0.205
CYP 1A2 substrate : 0.322
CYP 2C19 inhibitor : 0.533
CYP 2C19 substrate : 0.609
CYP 2C9 inhibitor : 0.299
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.407
CYP 2D6 substrate : 0.253
CYP 3A4 inhibitor : 0.793
CYP 3A4 substrate : 0.155
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MEDICINAL CHEMISTRY
QED : 0.251
SAscore : 2.475
Fsp : 0.773
MCE-18 : 0
NPscore : 0.744
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 : 0.645
H-HT : 0.512
DILI : 0.019
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.107
FDAMDD : 0.702
Skin Sensitization : 0.979
Carcinogencity : 0.089
Eye Corrosion : 0.075
Eye Irritation : 0.674
Respiratory Toxicity : 0.962
Bioconcentration Factor : 1.683
IGC50 : 5.264
LC50FM : 5.158
LC50DM : 5.552
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.034
NR-Aromatase : 0.055
NR-ER : 0.107
NR-ER-LBD : 0.003
NR-PPAR-gamma : 0.009
SR-ARE : 0.558
SR-ATAD5 : 0.002
SR-HSE : 0.942
SR-MMP : 0.625
SR-p53 : 0.975
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 : 4.223
t1/2 : 0.266
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