Natural Product: ENC001913

NPs Basic Information

Download MOL File
Name
3-Methyl-tetradecanedioic acid
Molecular Formula C15H28O4
IUPAC Name*
3-methyltetradecanedioic acid
SMILES
CC(CCCCCCCCCCC(=O)O)CC(=O)O
InChI
InChI=1S/C15H28O4/c1-13(12-15(18)19)10-8-6-4-2-3-5-7-9-11-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)
InChIKey
HTLFNPZXCRJHSI-UHFFFAOYSA-N
Synonyms
3-methyl-tetradecanedioic acid; LMFA01170019; 3-methyltetradecanedioic acid; SCHEMBL494465; CHEBI:165381
CAS NA
PubChem CID 9543661
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 acids and conjugate
          • Direct Parent: Long-chain fatty acids

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: 272.38 ALogp: 4.7
HBD: 2 HBA: 4
Rotatable Bonds: 13 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 0
Heavy Atoms: 19 QED Weighted: 0.477

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.534 MDCK Permeability: 0.00004220
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.816
30% Bioavailability (F30%): 0.949

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.01 Plasma Protein Binding (PPB): 96.85%
Volume Distribution (VD): 0.306 Fu: 1.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.037 CYP1A2-substrate: 0.157
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.137
CYP2C9-inhibitor: 0.059 CYP2C9-substrate: 0.991
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.067
CYP3A4-inhibitor: 0.003 CYP3A4-substrate: 0.009

ADMET: Excretion

Clearance (CL): 1.788 Half-life (T1/2): 0.824

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.106
Drug-inuced Liver Injury (DILI): 0.063 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.025
Skin Sensitization: 0.535 Carcinogencity: 0.183
Eye Corrosion: 0.988 Eye Irritation: 0.98
Respiratory Toxicity: 0.212
*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.