Natural Product: ENC003040

NPs Basic Information

Download MOL File
Name
methyl 2-methylbutanoate
Molecular Formula C12H24O4
IUPAC Name*
methyl 2-methylbutanoate
SMILES
CCC(C)C(=O)OC.CCC(C)C(=O)OC
InChI
InChI=1S/2C6H12O2/c2*1-4-5(2)6(7)8-3/h2*5H,4H2,1-3H3
InChIKey
HXLAMQFYJNPENB-UHFFFAOYSA-N
Synonyms
SCHEMBL1869834
CAS NA
PubChem CID 87304257
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

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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: 232.32 ALogp: 2.4
HBD: 0 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 52.6 Aromatic Rings: 0
Heavy Atoms: 16 QED Weighted: 0.698

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.227 MDCK Permeability: 0.00002740
Pgp-inhibitor: 0.001 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.036
30% Bioavailability (F30%): 0.73

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.993 Plasma Protein Binding (PPB): 17.84%
Volume Distribution (VD): 1.047 Fu: 83.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.722 CYP1A2-substrate: 0.826
CYP2C19-inhibitor: 0.192 CYP2C19-substrate: 0.875
CYP2C9-inhibitor: 0.023 CYP2C9-substrate: 0.223
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.439
CYP3A4-inhibitor: 0.021 CYP3A4-substrate: 0.374

ADMET: Excretion

Clearance (CL): 9.106 Half-life (T1/2): 0.779

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.092
Drug-inuced Liver Injury (DILI): 0.153 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.054 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.353 Carcinogencity: 0.058
Eye Corrosion: 0.934 Eye Irritation: 0.984
Respiratory Toxicity: 0.414
*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.