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Details of : Methyl 11,14,17,Eicosatrienoate
Canonical Smiles : Ccc=Ccc=Ccc=Ccccccccccc(=O)Oc
Inchi Key : Xqavrbuxepjvrc-Jsipcrqosa-N
IUPAC : Methyl (11E,14E,17E)-Icosa-11,14,17-Trienoate
Pubchem ID : 5367326
Smiles : CCC=CCC=CCC=CCCCCCCCCCC(=O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 320.27
Volume : 378.807
Density : 0.845
nHA : 2
nHD : 0
nRot : 16
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 4
Flexibility : 4
Stereo Centers : 0
TPSA : 26.3
logS : -6.56
logP: 7.245
logD7.4 : 4.821
ABSORPTION
Caco-2 Permeability : -4.559
MDCK Permeability : 0.0000191907
Pgp-inhibitor : 0
Pgp-substrate : 0.034
HIA : 0.009
F20% : 0.003
F30% : 0.9
DISTRIBUTION
PPB : 0.962225
VD : 2.624
BBB Penetration : 0.228
Fu : 0.0221175
METABOLISM
CYP 1A2 inhibitor : 0.932
CYP 1A2 substrate : 0.157
CYP 2C19 inhibitor : 0.548
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.741
CYP 2C9 substrate : 0.953
CYP 2D6 inhibitor : 0.17
CYP 2D6 substrate : 0.148
CYP 3A4 inhibitor : 0.721
CYP 3A4 substrate : 0.063
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MEDICINAL CHEMISTRY
QED : 0.195
SAscore : 2.578
Fsp : 0.667
MCE-18 : 0
NPscore : 1.089
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 : 0.021
H-HT : 0.006
DILI : 0.016
AMES Toxicity : 0.07
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.028
Skin Sensitization : 0.981
Carcinogencity : 0.626
Eye Corrosion : 0.97
Eye Irritation : 0.957
Respiratory Toxicity : 0.855
Bioconcentration Factor : 2.71
IGC50 : 4.902
LC50FM : 5.234
LC50DM : 5.201
NR-AR : 0.85
NR-AR-LBD: 0.011
NR-AhR : 0.007
NR-Aromatase : 0.36
NR-ER : 0.079
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.452
SR-ARE : 0.185
SR-ATAD5 : 0.005
SR-HSE : 0.762
SR-MMP : 0.544
SR-p53 : 0.056
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 : 8.575
t1/2 : 0.3
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