|
Details of : 13-methyltetradec-9-enoic acid Methyl Ester
Canonical Smiles : CC(C)CCC=CCCCCCCCC(=O)OC
Inchi Key : BQCYYBNFKYGGIX-VQHVLOKHSA-N
IUPAC : methyl (E)-13-methyltetradec-9-enoate
Pubchem ID : 91692502
Smiles : COC(=O)CCCCCCCC=CCCC(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 254.22
Volume : 297.6
Density : 0.854
nHA : 2
nHD : 0
nRot : 12
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 6
Stereo Centers : 0
TPSA : 26.3
logS : -5.804
logP: 5.93
logD7.4 : 4.656
ABSORPTION
Caco-2 Permeability : -4.458
MDCK Permeability : 0.0000203041
Pgp-inhibitor : 0.005
Pgp-substrate : 0.008
HIA : 0.002
F20% : 0.048
F30% : 0.863
DISTRIBUTION
PPB : 0.968601
VD : 1.53
BBB Penetration : 0.291
Fu : 0.0220573
METABOLISM
CYP 1A2 inhibitor : 0.902
CYP 1A2 substrate : 0.232
CYP 2C19 inhibitor : 0.611
CYP 2C19 substrate : 0.31
CYP 2C9 inhibitor : 0.71
CYP 2C9 substrate : 0.962
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.077
CYP 3A4 inhibitor : 0.494
CYP 3A4 substrate : 0.117
|
|
MEDICINAL CHEMISTRY
QED : 0.298
SAscore : 2.18
Fsp : 0.812
MCE-18 : 0
NPscore : 1.179
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.073
H-HT : 0.022
DILI : 0.044
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.015
Skin Sensitization : 0.961
Carcinogencity : 0.267
Eye Corrosion : 0.948
Eye Irritation : 0.958
Respiratory Toxicity : 0.618
Bioconcentration Factor : 1.99
IGC50 : 4.74
LC50FM : 4.778
LC50DM : 4.773
NR-AR : 0.631
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.019
NR-ER : 0.093
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.02
SR-ARE : 0.034
SR-ATAD5 : 0.003
SR-HSE : 0.432
SR-MMP : 0.017
SR-p53 : 0.009
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 : 8.243
t1/2 : 0.423
|
|