Natural Product: ENC000718

NPs Basic Information

Download MOL File
Name
3-Methylbutyl pentanoate
Molecular Formula C10H20O2
IUPAC Name*
3-methylbutyl pentanoate
SMILES
CCCCC(=O)OCCC(C)C
InChI
InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3
InChIKey
UBLAMKHIFZBBSS-UHFFFAOYSA-N
Synonyms
Isoamyl valerate; 2050-09-1; Isopentyl valerate; 3-Methylbutyl pentanoate; Pentanoic acid, 3-methylbutyl ester; Isopentyl pentanoate; 3-Methylbutyl valerate; Irishmoss; Valeric acid, 3-methylbutyl ester; Valeric Acid Isoamyl Ester; iso-Amyl N-valerate; 7HQJ459H95; NSC-7006; Isopentyl pentanoate #; starbld0016507; Isopentyl valerate, 8CI; ISOAMYL N-VALERATE; Valeric Acid Isopentyl Ester; UNII-7HQJ459H95; 3-Methylbutyl pentanoate, 9CI; SCHEMBL1305063; (3-methyl-1-butyl) pentanoate; DTXSID70174484; NSC7006; CHEBI:179541; ISOPENTYL ALCOHOL, VALERATE; CAA05009; NSC 7006; ZINC1566492; EINECS 218-081-8; 3-METHYL-1-BUTYL N-VALERATE; LMFA07010762; MFCD00085198; VALERIC ACID, ISOPENTYL ESTER; AKOS028108467; AI3-24391; FT-0627335; I0897; D91212; Q27268318
CAS 2050-09-1
PubChem CID 74901
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: 172.26 ALogp: 3.2
HBD: 0 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.573

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.267 MDCK Permeability: 0.00003120
Pgp-inhibitor: 0.036 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.091
30% Bioavailability (F30%): 0.509

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.787 Plasma Protein Binding (PPB): 87.21%
Volume Distribution (VD): 0.582 Fu: 12.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.396
CYP2C19-inhibitor: 0.752 CYP2C19-substrate: 0.641
CYP2C9-inhibitor: 0.731 CYP2C9-substrate: 0.881
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.091
CYP3A4-inhibitor: 0.104 CYP3A4-substrate: 0.214

ADMET: Excretion

Clearance (CL): 12.281 Half-life (T1/2): 0.772

ADMET: Toxicity

hERG Blockers: 0.041 Human Hepatotoxicity (H-HT): 0.03
Drug-inuced Liver Injury (DILI): 0.121 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.059 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.784 Carcinogencity: 0.311
Eye Corrosion: 0.966 Eye Irritation: 0.984
Respiratory Toxicity: 0.185
*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.