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Details of : Nonadecanoic acid Methyl Ester
Canonical Smiles : CCCCCCCCCCCCCCCCCCC(=O)OC
Inchi Key : BDXAHSJUDUZLDU-UHFFFAOYSA-N
IUPAC : methyl nonadecanoate
Pubchem ID : 15610
Smiles : CCCCCCCCCCCCCCCCCCC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 312.3
Volume : 369.42
Density : 0.845
nHA : 2
nHD : 0
nRot : 18
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 18
Stereo Centers : 0
TPSA : 26.3
logS : -6.965
logP: 8.462
logD7.4 : 4.412
ABSORPTION
Caco-2 Permeability : -4.91
MDCK Permeability : 0.000012552
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.965
F30% : 0.999
DISTRIBUTION
PPB : 0.972332
VD : 2.917
BBB Penetration : 0.145
Fu : 0.0135938
METABOLISM
CYP 1A2 inhibitor : 0.233
CYP 1A2 substrate : 0.189
CYP 2C19 inhibitor : 0.337
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.12
CYP 2C9 substrate : 0.952
CYP 2D6 inhibitor : 0.235
CYP 2D6 substrate : 0.046
CYP 3A4 inhibitor : 0.313
CYP 3A4 substrate : 0.045
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MEDICINAL CHEMISTRY
QED : 0.218
SAscore : 1.757
Fsp : 0.95
MCE-18 : 0
NPscore : 0.219
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 : 0.331
H-HT : 0.024
DILI : 0.401
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.016
Skin Sensitization : 0.962
Carcinogencity : 0.046
Eye Corrosion : 0.95
Eye Irritation : 0.958
Respiratory Toxicity : 0.899
Bioconcentration Factor : 1.804
IGC50 : 5.707
LC50FM : 5.579
LC50DM : 5.548
NR-AR : 0.542
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.046
NR-ER : 0.35
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.123
SR-ARE : 0.093
SR-ATAD5 : 0.006
SR-HSE : 0.333
SR-MMP : 0.005
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 : 4.701
t1/2 : 0.171
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