NPs Basic Information

Name
5-[(1R)-1-hydroxyethyl]-γ-oxofuran-2-butanoate
Molecular Formula C10H12O5
IUPAC Name*
4-[5-(1-hydroxyethyl)furan-2-yl]-4-oxobutanoicacid
SMILES
CC(O)c1ccc(C(=O)CCC(=O)O)o1
InChI
InChI=1S/C10H12O5/c1-6(11)8-3-4-9(15-8)7(12)2-5-10(13)14/h3-4,6,11H,2,5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKey
QZPMJUUYIRZJKD-LURJTMIESA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Keto acids and derivative
        • Subclass: Gamma-keto acids and deri
          • Direct Parent: Gamma-keto acids and deri

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: 212.2 ALogp: 1.4
HBD: 2 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 87.7 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.727

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.894 MDCK Permeability: 0.00007130
Pgp-inhibitor: 0.001 Pgp-substrate: 0.306
Human Intestinal Absorption (HIA): 0.079 20% Bioavailability (F20%): 0.114
30% Bioavailability (F30%): 0.972

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.109 Plasma Protein Binding (PPB): 74.42%
Volume Distribution (VD): 0.243 Fu: 32.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.038 CYP1A2-substrate: 0.118
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.918
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.24
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.084

ADMET: Excretion

Clearance (CL): 2.576 Half-life (T1/2): 0.888

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.097
Drug-inuced Liver Injury (DILI): 0.259 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.041 Maximum Recommended Daily Dose: 0.079
Skin Sensitization: 0.078 Carcinogencity: 0.523
Eye Corrosion: 0.013 Eye Irritation: 0.393
Respiratory Toxicity: 0.035
*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
D06VNK 0.364
D06LHG 0.324
D0Y7ZD 0.313
D0O4GY 0.306
D00ENY 0.300
D07SJT 0.279
D02AQY 0.279
D03CEF 0.267
D0Z0MG 0.259
D0RA5Q 0.253
*Note: the compound similarity was calculated by RDKIT.