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Details of : Docosanoic Methyl Ester
Canonical Smiles : COC(=O)CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C
Inchi Key : NEKJDRGEYVXLHW-UHFFFAOYSA-N
IUPAC : methyl 22-trimethylsilyloxydocosanoate
Pubchem ID : 554384
Smiles : COC(=O)CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 442.38
Volume : 38792900
Density : 0
nHA : 3
nHD : 0
nRot : 24
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 24
Stereo Centers : 0
TPSA : 35.53
logS : -7.393
logP: 9.86
logD7.4 : 5.143
ABSORPTION
Caco-2 Permeability : -5.013
MDCK Permeability : 0.00000964022
Pgp-inhibitor : 0.008
Pgp-substrate : 0
HIA : 0.003
F20% : 0.942
F30% : 0.998
DISTRIBUTION
PPB : 1.00609
VD : 4.862
BBB Penetration : 0.001
Fu : 0.00205657
METABOLISM
CYP 1A2 inhibitor : 0.106
CYP 1A2 substrate : 0.2
CYP 2C19 inhibitor : 0.25
CYP 2C19 substrate : 0.114
CYP 2C9 inhibitor : 0.099
CYP 2C9 substrate : 0.951
CYP 2D6 inhibitor : 0.112
CYP 2D6 substrate : 0.042
CYP 3A4 inhibitor : 0.287
CYP 3A4 substrate : 0.038
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MEDICINAL CHEMISTRY
QED : 0.09
SAscore : 2.205
Fsp : 0.962
MCE-18 : 0
NPscore : 0.105
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.581
H-HT : 0.044
DILI : 0.281
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.017
Skin Sensitization : 0.975
Carcinogencity : 0.026
Eye Corrosion : 0.982
Eye Irritation : 0.955
Respiratory Toxicity : 0.833
Bioconcentration Factor : 1.743
IGC50 : 6.08
LC50FM : 4.249
LC50DM : 5.879
NR-AR : 0.238
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.253
NR-ER : 0.285
NR-ER-LBD : 0.04
NR-PPAR-gamma : 0.03
SR-ARE : 0.504
SR-ATAD5 : 0.002
SR-HSE : 0.322
SR-MMP : 0.043
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 : 4.024
t1/2 : 0.068
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