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Details of : 10-Nonadecenoic acid Methyl Ester
Canonical Smiles : CCCCCCCCC=CCCCCCCCCC(=O)OC
Inchi Key : HHJGGWUNSRWUFJ-UHFFFAOYSA-N
IUPAC : methyl nonadec-10-enoate
Pubchem ID : 543379
Smiles : CCCCCCCCC=CCCCCCCCCC(=O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 310.29
Volume : 366.784
Density : 0.846
nHA : 2
nHD : 0
nRot : 17
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 8.5
Stereo Centers : 0
TPSA : 26.3
logS : -6.831
logP: 7.944
logD7.4 : 4.586
ABSORPTION
Caco-2 Permeability : -4.746
MDCK Permeability : 0.0000154302
Pgp-inhibitor : 0.001
Pgp-substrate : 0.006
HIA : 0.004
F20% : 0.865
F30% : 0.982
DISTRIBUTION
PPB : 0.973791
VD : 3.289
BBB Penetration : 0.143
Fu : 0.0174749
METABOLISM
CYP 1A2 inhibitor : 0.568
CYP 1A2 substrate : 0.189
CYP 2C19 inhibitor : 0.425
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.257
CYP 2C9 substrate : 0.953
CYP 2D6 inhibitor : 0.215
CYP 2D6 substrate : 0.082
CYP 3A4 inhibitor : 0.497
CYP 3A4 substrate : 0.05
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MEDICINAL CHEMISTRY
QED : 0.183
SAscore : 2.082
Fsp : 0.85
MCE-18 : 0
NPscore : 0.694
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 : 0.268
H-HT : 0.017
DILI : 0.063
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.016
Skin Sensitization : 0.971
Carcinogencity : 0.099
Eye Corrosion : 0.952
Eye Irritation : 0.959
Respiratory Toxicity : 0.709
Bioconcentration Factor : 2.318
IGC50 : 5.414
LC50FM : 5.29
LC50DM : 5.472
NR-AR : 0.707
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.096
NR-ER : 0.272
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.235
SR-ARE : 0.08
SR-ATAD5 : 0.007
SR-HSE : 0.631
SR-MMP : 0.057
SR-p53 : 0.037
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 : 5.501
t1/2 : 0.218
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