NPs Basic Information

Name
Diapopyrone
Molecular Formula C12H18O4
IUPAC Name*
4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one
SMILES
Cc1c(O)cc(CCC(C)C(C)O)oc1=O
InChI
InChI=1S/C12H18O4/c1-7(9(3)13)4-5-10-6-11(14)8(2)12(15)16-10/h6-7,9,13-14H,4-5H2,1-3H3
InChIKey
MZDJFOCIYDBQGO-UHFFFAOYSA-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: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 226.27 ALogp: 1.6
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 70.7 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.825

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.601 MDCK Permeability: 0.00002770
Pgp-inhibitor: 0 Pgp-substrate: 0.475
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.576

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.143 Plasma Protein Binding (PPB): 92.66%
Volume Distribution (VD): 0.474 Fu: 10.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.626 CYP1A2-substrate: 0.949
CYP2C19-inhibitor: 0.212 CYP2C19-substrate: 0.8
CYP2C9-inhibitor: 0.303 CYP2C9-substrate: 0.938
CYP2D6-inhibitor: 0.037 CYP2D6-substrate: 0.857
CYP3A4-inhibitor: 0.031 CYP3A4-substrate: 0.349

ADMET: Excretion

Clearance (CL): 8.73 Half-life (T1/2): 0.783

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.486
Drug-inuced Liver Injury (DILI): 0.554 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.051 Maximum Recommended Daily Dose: 0.042
Skin Sensitization: 0.26 Carcinogencity: 0.041
Eye Corrosion: 0.016 Eye Irritation: 0.184
Respiratory Toxicity: 0.028
*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.