Natural Product: ENC001900

NPs Basic Information

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Name
4-Acetamidobutanoate
Molecular Formula C6H10NO3-
IUPAC Name*
4-acetamidobutanoate
SMILES
CC(=O)NCCCC(=O)[O-]
InChI
InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1
InChIKey
UZTFMUBKZQVKLK-UHFFFAOYSA-M
Synonyms
4-Acetamidobutanoate; N-acetyl-4-aminobutyrate; CHEBI:11951; 2-(ACETYLAMINO)ETHYLACETATE; DB-004145; Q27108906
CAS NA
PubChem CID 6991994
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: Amino acids, peptides, an
          • Direct Parent: Gamma amino acids and der

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: 144.15 ALogp: 0.0
HBD: 1 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 69.2 Aromatic Rings: 0
Heavy Atoms: 10 QED Weighted: 0.524

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.579 MDCK Permeability: 0.00024228
Pgp-inhibitor: 0.008 Pgp-substrate: 0.019
Human Intestinal Absorption (HIA): 0.159 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.063

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.936 Plasma Protein Binding (PPB): 7.58%
Volume Distribution (VD): 0.29 Fu: 89.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.069
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.754
CYP2D6-inhibitor: 0.029 CYP2D6-substrate: 0.16
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.033

ADMET: Excretion

Clearance (CL): 3.11 Half-life (T1/2): 0.81

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.088
Drug-inuced Liver Injury (DILI): 0.082 AMES Toxicity: 0.042
Rat Oral Acute Toxicity: 0.007 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.098 Carcinogencity: 0.022
Eye Corrosion: 0.006 Eye Irritation: 0.189
Respiratory Toxicity: 0.018
*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.