NPs Basic Information

Name
7-O-α-d-ribosyl-5-hydroxy-2-methyl-4H-chromen-4-one
Molecular Formula C11H14O4
IUPAC Name*
1-(2,6-dihydroxyphenyl)-3-methoxybutan-1-one
SMILES
COC(C)CC(=O)c1c(O)cccc1O
InChI
InChI=1S/C11H14O4/c1-7(15-2)6-10(14)11-8(12)4-3-5-9(11)13/h3-5,7,12-13H,6H2,1-2H3/t7-/m1/s1
InChIKey
WTHAUJUFOSVAKI-SSDOTTSWSA-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 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: 210.23 ALogp: 1.7
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.748

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.593 MDCK Permeability: 0.00001980
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.215

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.475 Plasma Protein Binding (PPB): 80.56%
Volume Distribution (VD): 0.664 Fu: 22.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.485 CYP1A2-substrate: 0.574
CYP2C19-inhibitor: 0.099 CYP2C19-substrate: 0.337
CYP2C9-inhibitor: 0.14 CYP2C9-substrate: 0.725
CYP2D6-inhibitor: 0.201 CYP2D6-substrate: 0.357
CYP3A4-inhibitor: 0.129 CYP3A4-substrate: 0.273

ADMET: Excretion

Clearance (CL): 13.229 Half-life (T1/2): 0.743

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.069
Drug-inuced Liver Injury (DILI): 0.866 AMES Toxicity: 0.614
Rat Oral Acute Toxicity: 0.564 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.671 Carcinogencity: 0.757
Eye Corrosion: 0.141 Eye Irritation: 0.977
Respiratory Toxicity: 0.521
*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.