Natural Product: ENC001274

NPs Basic Information

Download MOL File
Name
Methyl 10-methylundecanoate
Molecular Formula C13H26O2
IUPAC Name*
methyl 10-methylundecanoate
SMILES
CC(C)CCCCCCCCC(=O)OC
InChI
InChI=1S/C13H26O2/c1-12(2)10-8-6-4-5-7-9-11-13(14)15-3/h12H,4-11H2,1-3H3
InChIKey
XPVCTJYIICVJOE-UHFFFAOYSA-N
Synonyms
Methyl 10-methylundecanoate; 5129-56-6; 10-Methylundecanoic acid methyl ester; Undecanoic acid, 10-methyl-, methyl ester; Methyl 10-methylundecanoate #; SCHEMBL1369686; DTXSID20339162; ZINC2515955; Q63395942
CAS 5129-56-6
PubChem CID 554144
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid methyl esters

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 214.34 ALogp: 5.5
HBD: 0 HBA: 2
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.415

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.448 MDCK Permeability: 0.00002040
Pgp-inhibitor: 0.212 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.938
30% Bioavailability (F30%): 0.948

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.886 Plasma Protein Binding (PPB): 95.22%
Volume Distribution (VD): 0.662 Fu: 3.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.931 CYP1A2-substrate: 0.467
CYP2C19-inhibitor: 0.699 CYP2C19-substrate: 0.615
CYP2C9-inhibitor: 0.638 CYP2C9-substrate: 0.948
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.068
CYP3A4-inhibitor: 0.259 CYP3A4-substrate: 0.147

ADMET: Excretion

Clearance (CL): 7.745 Half-life (T1/2): 0.545

ADMET: Toxicity

hERG Blockers: 0.049 Human Hepatotoxicity (H-HT): 0.049
Drug-inuced Liver Injury (DILI): 0.262 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.036 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.932 Carcinogencity: 0.139
Eye Corrosion: 0.949 Eye Irritation: 0.97
Respiratory Toxicity: 0.696
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.