Canonical Smiles : CCCCCC=CC=CCCCCCCCCC(=O)OCC1=CN=CC=C1
Inchi Key : JJLXDEBQWQMYFH-NMMTYZSQSA-N
IUPAC : pyridin-3-ylmethyl (10E,12Z)-octadeca-10,12-dienoate
Pubchem ID : 91700297
Smiles : CCCCCC=CC=CCCCCCCCCC(=O)OCC1=CN=CC=C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 371.28
Volume : 427.862
Density : 0.868
nHA : 3
nHD : 0
nRot : 17
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 9
Flexibility : 1.889
Stereo Centers : 0
TPSA : 39.19
logS : -5.054
logP: 7.121
logD7.4 : 4.832
ABSORPTION
Caco-2 Permeability : -4.92
MDCK Permeability : 0.0000173368
Pgp-inhibitor : 0.16
Pgp-substrate : 0.006
HIA : 0.003
F20% : 0.33
F30% : 0.975
DISTRIBUTION
PPB : 0.972116
VD : 1.809
BBB Penetration : 0.537
Fu : 0.0149127
METABOLISM
CYP 1A2 inhibitor : 0.879
CYP 1A2 substrate : 0.18
CYP 2C19 inhibitor : 0.783
CYP 2C19 substrate : 0.204
CYP 2C9 inhibitor : 0.596
CYP 2C9 substrate : 0.911
CYP 2D6 inhibitor : 0.883
CYP 2D6 substrate : 0.145
CYP 3A4 inhibitor : 0.974
CYP 3A4 substrate : 0.349
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MEDICINAL CHEMISTRY
QED : 0.179
SAscore : 2.419
Fsp : 0.583
MCE-18 : 5
NPscore : 0.297
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 : 0.825
H-HT : 0.375
DILI : 0.02
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.432
FDAMDD : 0.589
Skin Sensitization : 0.987
Carcinogencity : 0.079
Eye Corrosion : 0.016
Eye Irritation : 0.289
Respiratory Toxicity : 0.969
Bioconcentration Factor : 2.265
IGC50 : 5.349
LC50FM : 5.751
LC50DM : 6.095
NR-AR : 0.014
NR-AR-LBD: 0.003
NR-AhR : 0.128
NR-Aromatase : 0.952
NR-ER : 0.222
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.023
SR-ARE : 0.512
SR-ATAD5 : 0.307
SR-HSE : 0.96
SR-MMP : 0.795
SR-p53 : 0.991
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.286
t1/2 : 0.586
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