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Details of : Heneicosanoic acid Methyl Ester
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCC(=O)OC
Inchi Key : AJRICDSAJQHDSD-UHFFFAOYSA-N
IUPAC : methyl henicosanoate
Pubchem ID : 22434
Smiles : CCCCCCCCCCCCCCCCCCCCC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 340.33
Volume : 404.012
Density : 0.842
nHA : 2
nHD : 0
nRot : 20
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 20
Stereo Centers : 0
TPSA : 26.3
logS : -7.119
logP: 9.28
logD7.4 : 4.509
ABSORPTION
Caco-2 Permeability : -5.006
MDCK Permeability : 0.00000996519
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.942
F30% : 0.999
DISTRIBUTION
PPB : 0.970566
VD : 3.294
BBB Penetration : 0.081
Fu : 0.0126642
METABOLISM
CYP 1A2 inhibitor : 0.14
CYP 1A2 substrate : 0.177
CYP 2C19 inhibitor : 0.265
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.089
CYP 2C9 substrate : 0.958
CYP 2D6 inhibitor : 0.274
CYP 2D6 substrate : 0.036
CYP 3A4 inhibitor : 0.269
CYP 3A4 substrate : 0.036
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MEDICINAL CHEMISTRY
QED : 0.179
SAscore : 1.754
Fsp : 0.955
MCE-18 : 0
NPscore : 0.201
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 : 0.401
H-HT : 0.022
DILI : 0.452
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.015
Skin Sensitization : 0.966
Carcinogencity : 0.039
Eye Corrosion : 0.947
Eye Irritation : 0.937
Respiratory Toxicity : 0.882
Bioconcentration Factor : 1.616
IGC50 : 5.901
LC50FM : 5.356
LC50DM : 5.756
NR-AR : 0.555
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.051
NR-ER : 0.352
NR-ER-LBD : 0.04
NR-PPAR-gamma : 0.102
SR-ARE : 0.129
SR-ATAD5 : 0.005
SR-HSE : 0.352
SR-MMP : 0.006
SR-p53 : 0.01
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 : 4.635
t1/2 : 0.118
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