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Details of : Heptadecanoic acid Methyl Ester
Canonical Smiles : CCCCCCCCCCCCCCCCC(=O)OC
Inchi Key : HUEBIMLTDXKIPR-UHFFFAOYSA-N
IUPAC : methyl heptadecanoate
Pubchem ID : 15609
Smiles : CCCCCCCCCCCCCCCCC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.27
Volume : 334.828
Density : 0.849
nHA : 2
nHD : 0
nRot : 16
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 16
Stereo Centers : 0
TPSA : 26.3
logS : -6.808
logP: 7.623
logD7.4 : 4.32
ABSORPTION
Caco-2 Permeability : -4.818
MDCK Permeability : 0.0000150461
Pgp-inhibitor : 0.014
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.977
F30% : 0.997
DISTRIBUTION
PPB : 0.972865
VD : 2.345
BBB Penetration : 0.267
Fu : 0.0146173
METABOLISM
CYP 1A2 inhibitor : 0.442
CYP 1A2 substrate : 0.201
CYP 2C19 inhibitor : 0.423
CYP 2C19 substrate : 0.078
CYP 2C9 inhibitor : 0.18
CYP 2C9 substrate : 0.945
CYP 2D6 inhibitor : 0.165
CYP 2D6 substrate : 0.058
CYP 3A4 inhibitor : 0.357
CYP 3A4 substrate : 0.058
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MEDICINAL CHEMISTRY
QED : 0.271
SAscore : 1.768
Fsp : 0.944
MCE-18 : 0
NPscore : 0.241
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 : 0.269
H-HT : 0.026
DILI : 0.351
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.016
Skin Sensitization : 0.957
Carcinogencity : 0.056
Eye Corrosion : 0.952
Eye Irritation : 0.968
Respiratory Toxicity : 0.907
Bioconcentration Factor : 2.109
IGC50 : 5.512
LC50FM : 5.802
LC50DM : 5.299
NR-AR : 0.474
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.037
NR-ER : 0.337
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.13
SR-ARE : 0.067
SR-ATAD5 : 0.007
SR-HSE : 0.308
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 : 4.864
t1/2 : 0.237
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