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Details of : Myrestic acid Methyl Ester
Canonical Smiles : CCCCCCCCCCCCCC(=O)OC
Inchi Key : ZAZKJZBWRNNLDS-UHFFFAOYSA-N
IUPAC : methyl tetradecanoate
Pubchem ID : 31284
Smiles : CCCCCCCCCCCCCC(=O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 242.22
Volume : 282.94
Density : 0.856
nHA : 2
nHD : 0
nRot : 13
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 13
Stereo Centers : 0
TPSA : 26.3
logS : -6.188
logP: 6.254
logD7.4 : 4.173
ABSORPTION
Caco-2 Permeability : -4.68
MDCK Permeability : 0.0000184762
Pgp-inhibitor : 0.149
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.985
F30% : 0.993
DISTRIBUTION
PPB : 0.970026
VD : 1.332
BBB Penetration : 0.76
Fu : 0.018723
METABOLISM
CYP 1A2 inhibitor : 0.873
CYP 1A2 substrate : 0.274
CYP 2C19 inhibitor : 0.566
CYP 2C19 substrate : 0.186
CYP 2C9 inhibitor : 0.336
CYP 2C9 substrate : 0.932
CYP 2D6 inhibitor : 0.078
CYP 2D6 substrate : 0.082
CYP 3A4 inhibitor : 0.399
CYP 3A4 substrate : 0.083
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MEDICINAL CHEMISTRY
QED : 0.361
SAscore : 1.689
Fsp : 0.933
MCE-18 : 0
NPscore : 0.283
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 : 0.168
H-HT : 0.027
DILI : 0.285
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.019
Skin Sensitization : 0.949
Carcinogencity : 0.082
Eye Corrosion : 0.955
Eye Irritation : 0.973
Respiratory Toxicity : 0.897
Bioconcentration Factor : 2.095
IGC50 : 5.194
LC50FM : 5.479
LC50DM : 4.786
NR-AR : 0.315
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.025
NR-ER : 0.278
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.08
SR-ARE : 0.043
SR-ATAD5 : 0.007
SR-HSE : 0.278
SR-MMP : 0.003
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 : 5.461
t1/2 : 0.407
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