Natural Product: ENC002464

NPs Basic Information

Download MOL File
Name
1-(2,5-Dihydroxyphenyl)-3-hydroxybutan-1-one
Molecular Formula C10H12O4
IUPAC Name*
1-(2,5-dihydroxyphenyl)-3-hydroxybutan-1-one
SMILES
CC(CC(=O)C1=C(C=CC(=C1)O)O)O
InChI
InChI=1S/C10H12O4/c1-6(11)4-10(14)8-5-7(12)2-3-9(8)13/h2-3,5-6,11-13H,4H2,1H3
InChIKey
WKQRFNCVSZBUJJ-UHFFFAOYSA-N
Synonyms
1-(2,5-dihydroxyphenyl)-3-hydroxybutan-1-one; ACon1_000971; BS-1382; NCGC00169800-01; 1-(2,5-Dihydroxyphenyl)-3-hydroxy-1-butanone; BRD-A05219849-001-01-1
CAS NA
PubChem CID 23789031
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

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: 196.2 ALogp: 1.1
HBD: 3 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.505

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.715 MDCK Permeability: 0.00001040
Pgp-inhibitor: 0.001 Pgp-substrate: 0.974
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.776
30% Bioavailability (F30%): 0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.063 Plasma Protein Binding (PPB): 39.56%
Volume Distribution (VD): 1.139 Fu: 62.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.054 CYP1A2-substrate: 0.677
CYP2C19-inhibitor: 0.053 CYP2C19-substrate: 0.124
CYP2C9-inhibitor: 0.023 CYP2C9-substrate: 0.935
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.78
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.213

ADMET: Excretion

Clearance (CL): 14.985 Half-life (T1/2): 0.867

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.11
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.044
Rat Oral Acute Toxicity: 0.42 Maximum Recommended Daily Dose: 0.695
Skin Sensitization: 0.799 Carcinogencity: 0.053
Eye Corrosion: 0.059 Eye Irritation: 0.876
Respiratory Toxicity: 0.074
*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.