Natural Product: ENC005755

NPs Basic Information

Download MOL File
Name
5-[(1R)-1-hydroxyethyl]-γ-oxo-2-furanbutanoic acid
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-/m1/s1
InChIKey
QZPMJUUYIRZJKD-ZCFIWIBFSA-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

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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: 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:

*Note: the compound similarity was calculated by RDKIT.