NPs Basic Information

Name
Isobutyl isovalerate
Molecular Formula C9H18O2
IUPAC Name*
2-methylpropyl 3-methylbutanoate
SMILES
CC(C)CC(=O)OCC(C)C
InChI
InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
KEBDNKNVCHQIJU-UHFFFAOYSA-N
Synonyms
ISOBUTYL ISOVALERATE; 589-59-3; 2-Methylpropyl 3-methylbutanoate; Butanoic acid, 3-methyl-, 2-methylpropyl ester; Isovaleric acid, isobutyl ester; 2-Methylpropyl isovalerate; 2-Methylpropyl 3-methylbutyrate; Isobutyl isopentanoate; Isobutyl 3-methylpropanoate; Isobutylisovalerate; Isovaleric Acid Isobutyl Ester; Isobutyl 3-methylbutanoate; FEMA No. 3369; NSC 6993; 6VCJ0UB168; NSC-6993; Isobutyl isovalerate (natural); 2-methylpropyl-3-methylbutyrate; EINECS 209-653-8; BRN 1702649; UNII-6VCJ0UB168; AI3-33586; MFCD00048349; 3-Methylbutanoic acid 2-methylpropyl ester; Butyl isovalerate, natural; SCHEMBL128660; DTXSID5060431; CHEBI:89086; FEMA 3369; ISOBUTYL ISOVALERATE [MI]; NSC6993; ZINC1566476; WLN: 1Y1&1VO1Y1&1; LMFA07010727; AKOS024437963; Isobutyl isovalerate, >=98.0% (GC); LS-13709; 2-METHYL PROPYL 3-METHYL BUTYRATE; DB-053295; CS-0199173; FT-0627360; I0197; 2-METHYLPROPYL 3-METHYLBUTYRATE [FHFI]; E79207; 2-METHYL PROPYL 3-METHYL BUTYRATE [FCC]; A869314; Isobutyl isovalerate, natural (US), >=99%, FG; Q27161264
CAS 589-59-3
PubChem CID 11514
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 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: 2.7
HBD: 0 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.238 MDCK Permeability: 0.00003350
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.205

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.946 Plasma Protein Binding (PPB): 71.10%
Volume Distribution (VD): 0.883 Fu: 29.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.653 CYP1A2-substrate: 0.109
CYP2C19-inhibitor: 0.186 CYP2C19-substrate: 0.835
CYP2C9-inhibitor: 0.462 CYP2C9-substrate: 0.63
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.07
CYP3A4-inhibitor: 0.02 CYP3A4-substrate: 0.264

ADMET: Excretion

Clearance (CL): 13.292 Half-life (T1/2): 0.836

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.054
Drug-inuced Liver Injury (DILI): 0.524 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.137 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.81 Carcinogencity: 0.22
Eye Corrosion: 0.978 Eye Irritation: 0.988
Respiratory Toxicity: 0.114
*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
ENC000448 0.686 D00WUF 0.302
ENC000187 0.606 D0B2OT 0.279
ENC000241 0.594 D0ZK8H 0.263
ENC000246 0.500 D0Q9HF 0.262
ENC001137 0.474 D07ZTO 0.250
ENC000228 0.463 D04MWJ 0.250
ENC000819 0.436 D0K3LW 0.238
ENC000645 0.432 D0R1QE 0.236
ENC000237 0.406 D0P7VJ 0.234
ENC000227 0.385 D0U7BW 0.233
*Note: the compound similarity was calculated by RDKIT.