NPs Basic Information

Name
5,7-Dihydroxy-2-propylchromone
Molecular Formula C12H12O4
IUPAC Name*
5,7-dihydroxy-2-propylchromen-4-one
SMILES
CCCC1=CC(=O)C2=C(C=C(C=C2O1)O)O
InChI
InChI=1S/C12H12O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h4-6,13-14H,2-3H2,1H3
InChIKey
VNMQMINAFBHHBP-UHFFFAOYSA-N
Synonyms
5,7-dihydroxy-2-propylchromone; CHEMBL485814; 5,7-dihydroxy-2-propyl-chromen-4-one; 5,7-Dihydroxy-2-propyl-4H-chromen-4-one; 2-Propyl-5,7-dihydroxy-4H-1-benzopyran-4-one
CAS NA
PubChem CID 5480902
ChEMBL ID CHEMBL485814
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 220.22 ALogp: 1.6
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.816

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.734 MDCK Permeability: 0.00001390
Pgp-inhibitor: 0.001 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.985
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.017 Plasma Protein Binding (PPB): 94.04%
Volume Distribution (VD): 0.611 Fu: 9.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.99 CYP1A2-substrate: 0.872
CYP2C19-inhibitor: 0.602 CYP2C19-substrate: 0.081
CYP2C9-inhibitor: 0.667 CYP2C9-substrate: 0.945
CYP2D6-inhibitor: 0.763 CYP2D6-substrate: 0.852
CYP3A4-inhibitor: 0.405 CYP3A4-substrate: 0.14

ADMET: Excretion

Clearance (CL): 6.221 Half-life (T1/2): 0.834

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.095
Drug-inuced Liver Injury (DILI): 0.394 AMES Toxicity: 0.567
Rat Oral Acute Toxicity: 0.063 Maximum Recommended Daily Dose: 0.528
Skin Sensitization: 0.903 Carcinogencity: 0.079
Eye Corrosion: 0.119 Eye Irritation: 0.966
Respiratory Toxicity: 0.354
*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.