Natural Product: ENC000833

NPs Basic Information

Download MOL File
Name
Methyl 2-ethylhexanoate
Molecular Formula C9H18O2
IUPAC Name*
methyl 2-ethylhexanoate
SMILES
CCCCC(CC)C(=O)OC
InChI
InChI=1S/C9H18O2/c1-4-6-7-8(5-2)9(10)11-3/h8H,4-7H2,1-3H3
InChIKey
KICUISADAVMYCJ-UHFFFAOYSA-N
Synonyms
Methyl 2-ethylhexanoate; 816-19-3; Hexanoic acid, 2-ethyl-, methyl ester; Hexanoic acid,2-ethyl-, methyl ester; 2-Ethylhexanoic Acid Methyl Ester; CHEMBL1762665; 2-Ethyl-methyl ester hexanoic acid; Methyl-2-Butyl-Butyrate; 3100891M19; EINECS 212-429-2; UNII-3100891M19; methyl 2 ethylhexanoate; AI3-33653; EC 212-429-2; SCHEMBL49923; 2-Ethylhexanoic acid methylester; DTXSID9052559; KICUISADAVMYCJ-UHFFFAOYSA-; BDBM50340083; Methyl ester of 2-ethylhexanoic acid; MFCD00043849; AKOS009513282; AS-76678; D93232; EN300-170600; Q27255986
CAS 816-19-3
PubChem CID 102491
ChEMBL ID CHEMBL1762665
*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 esters

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 158.24 ALogp: 3.0
HBD: 0 HBA: 2
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.574

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.299 MDCK Permeability: 0.00002750
Pgp-inhibitor: 0.008 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.712
30% Bioavailability (F30%): 0.909

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.996 Plasma Protein Binding (PPB): 37.12%
Volume Distribution (VD): 1.081 Fu: 62.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.915 CYP1A2-substrate: 0.923
CYP2C19-inhibitor: 0.582 CYP2C19-substrate: 0.886
CYP2C9-inhibitor: 0.238 CYP2C9-substrate: 0.578
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.349
CYP3A4-inhibitor: 0.081 CYP3A4-substrate: 0.315

ADMET: Excretion

Clearance (CL): 8.568 Half-life (T1/2): 0.625

ADMET: Toxicity

hERG Blockers: 0.043 Human Hepatotoxicity (H-HT): 0.066
Drug-inuced Liver Injury (DILI): 0.05 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.052 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.649 Carcinogencity: 0.133
Eye Corrosion: 0.912 Eye Irritation: 0.974
Respiratory Toxicity: 0.847
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000652 0.649 D0Y3KG 0.375
ENC000306 0.618 D0ZK8H 0.289
ENC002444 0.525 D01QLH 0.275
ENC000211 0.488 D07CNL 0.269
ENC000849 0.447 D0X4FM 0.253
ENC000235 0.432 D03LGY 0.242
ENC000570 0.422 D0K3LW 0.234
ENC000212 0.422 D0CT4D 0.232
ENC000726 0.415 D02KBD 0.228
ENC000903 0.410 D0ZI4H 0.227
*Note: the compound similarity was calculated by RDKIT.