Natural Product: ENC000726

NPs Basic Information

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Name
Pentyl isobutyrate
Molecular Formula C9H18O2
IUPAC Name*
pentyl 2-methylpropanoate
SMILES
CCCCCOC(=O)C(C)C
InChI
InChI=1S/C9H18O2/c1-4-5-6-7-11-9(10)8(2)3/h8H,4-7H2,1-3H3
InChIKey
UYGGIIOLYXRSQY-UHFFFAOYSA-N
Synonyms
Amyl isobutyrate; Pentyl isobutyrate; 2445-72-9; Pentyl 2-methylpropanoate; Propanoic acid, 2-methyl-, pentyl ester; Isobutyric acid, pentyl ester; Amylisobutyrate; Propanoic acid,2-methyl-, pentyl ester; 7UEX06WJZW; Pentyl 2-methylpropionate; UNII-7UEX06WJZW; Amylisobutyrat; Amyl Isobuyrate; Pentyl isobutanoate; EINECS 219-494-6; n-pentyl isobutyrate; N-Amyl iso-butyrate; 1-Pentyl isobutyrate; AI3-06017; Isobutyric acid pentyl ester; Pentyl 2-methylpropanoate #; SCHEMBL332803; DTXSID5074341; N-PENTYL 2-METHYLPROPANOATE; ZINC1841212; AKOS006239511; 2-METHYLPROPIONIC ACID PENTYL ESTER; FT-0622374; Q27268865
CAS 2445-72-9
PubChem CID 75554
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Carboxylic acid derivativ
          • Direct Parent: Carboxylic 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: 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: 0.454

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.241 MDCK Permeability: 0.00002740
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.974
30% Bioavailability (F30%): 0.973

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.953 Plasma Protein Binding (PPB): 61.07%
Volume Distribution (VD): 1.015 Fu: 51.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.946 CYP1A2-substrate: 0.721
CYP2C19-inhibitor: 0.542 CYP2C19-substrate: 0.833
CYP2C9-inhibitor: 0.283 CYP2C9-substrate: 0.505
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.236
CYP3A4-inhibitor: 0.041 CYP3A4-substrate: 0.26

ADMET: Excretion

Clearance (CL): 8.24 Half-life (T1/2): 0.598

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.015
Drug-inuced Liver Injury (DILI): 0.255 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.392 Carcinogencity: 0.165
Eye Corrosion: 0.95 Eye Irritation: 0.982
Respiratory Toxicity: 0.241
*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.