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Details of : Methyl Stearate
Canonical Smiles : CCCCCCCCCCCCCCCCCC(=O)OC
Inchi Key : methyl octadecanoate
IUPAC : methyl octadecanoate
Pubchem ID : 8201
Smiles : CCCCCCCCCCCCCCCCCC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 298.29
Volume : 352.124
Density : 0.847
nHA : 2
nHD : 0
nRot : 17
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 17
Stereo Centers : 0
TPSA : 26.3
logS : -6.888
logP: 8.049
logD7.4 : 4.366
ABSORPTION
Caco-2 Permeability : -4.864
MDCK Permeability : 0.0000139272
Pgp-inhibitor : 0.006
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.973
F30% : 0.998
DISTRIBUTION
PPB : 0.9735
VD : 2.647
BBB Penetration : 0.197
Fu : 0.0140915
METABOLISM
CYP 1A2 inhibitor : 0.317
CYP 1A2 substrate : 0.195
CYP 2C19 inhibitor : 0.378
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.144
CYP 2C9 substrate : 0.948
CYP 2D6 inhibitor : 0.201
CYP 2D6 substrate : 0.052
CYP 3A4 inhibitor : 0.335
CYP 3A4 substrate : 0.051
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MEDICINAL CHEMISTRY
QED : 0.243
SAscore : 1.762
Fsp : 0.947
MCE-18 : 0
NPscore : 0.229
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 : 0.3
H-HT : 0.025
DILI : 0.375
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.016
Skin Sensitization : 0.96
Carcinogencity : 0.05
Eye Corrosion : 0.951
Eye Irritation : 0.964
Respiratory Toxicity : 0.903
Bioconcentration Factor : 1.926
IGC50 : 5.609
LC50FM : 5.691
LC50DM : 5.438
NR-AR : 0.512
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.043
NR-ER : 0.343
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.129
SR-ARE : 0.079
SR-ATAD5 : 0.007
SR-HSE : 0.32
SR-MMP : 0.005
SR-p53 : 0.013
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 : 4.767
t1/2 : 0.201
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