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Details of : Methyl palmitate
Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OC
Inchi Key : FLIACVVOZYBSBS-UHFFFAOYSA-N
IUPAC : methyl hexadecanoate
Pubchem ID : 8181
Smiles : CCCCCCCCCCCCCCCC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.26
Volume : 317.532
Density : 0.851
nHA : 2
nHD : 0
nRot : 15
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 15
Stereo Centers : 0
TPSA : 26.3
logS : -6.655
logP: 7.184
logD7.4 : 4.273
ABSORPTION
Caco-2 Permeability : -4.773
MDCK Permeability : 0.0000161497
Pgp-inhibitor : 0.033
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.98
F30% : 0.996
DISTRIBUTION
PPB : 0.972545
VD : 2.026
BBB Penetration : 0.388
Fu : 0.0152059
METABOLISM
CYP 1A2 inhibitor : 0.613
CYP 1A2 substrate : 0.207
CYP 2C19 inhibitor : 0.471
CYP 2C19 substrate : 0.101
CYP 2C9 inhibitor : 0.232
CYP 2C9 substrate : 0.941
CYP 2D6 inhibitor : 0.13
CYP 2D6 substrate : 0.065
CYP 3A4 inhibitor : 0.38
CYP 3A4 substrate : 0.065
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MEDICINAL CHEMISTRY
QED : 0.301
SAscore : 1.742
Fsp : 0.941
MCE-18 : 0
NPscore : 0.253
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 : 0.234
H-HT : 0.026
DILI : 0.328
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.017
Skin Sensitization : 0.955
Carcinogencity : 0.063
Eye Corrosion : 0.953
Eye Irritation : 0.97
Respiratory Toxicity : 0.907
Bioconcentration Factor : 2.266
IGC50 : 5.411
LC50FM : 5.744
LC50DM : 5.149
NR-AR : 0.419
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.032
NR-ER : 0.328
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.122
SR-ARE : 0.057
SR-ATAD5 : 0.007
SR-HSE : 0.296
SR-MMP : 0.004
SR-p53 : 0.012
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 : 4.995
t1/2 : 0.281
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