NPs Basic Information

Name
catenioblin A
Molecular Formula C8H12O3
IUPAC Name*
5-hydroxy-6-prop-1-enyloxan-2-one
SMILES
CC=CC1OC(=O)CCC1O
InChI
InChI=1S/C8H12O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-3,6-7,9H,4-5H2,1H3/b3-2+/t6?,7-/m0/s1
InChIKey
XHWPZABMNVJLTL-UIEOPMBQSA-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: Lactones
        • Subclass: Delta valerolactones
          • Direct Parent: Delta valerolactones

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: 156.18 ALogp: 0.6
HBD: 1 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.455

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.414 MDCK Permeability: 0.00016931
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.242 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.847

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.821 Plasma Protein Binding (PPB): 20.65%
Volume Distribution (VD): 1.039 Fu: 68.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.07 CYP1A2-substrate: 0.147
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.491
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.738
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.22
CYP3A4-inhibitor: 0.035 CYP3A4-substrate: 0.243

ADMET: Excretion

Clearance (CL): 9.432 Half-life (T1/2): 0.866

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.071
Drug-inuced Liver Injury (DILI): 0.183 AMES Toxicity: 0.059
Rat Oral Acute Toxicity: 0.069 Maximum Recommended Daily Dose: 0.047
Skin Sensitization: 0.243 Carcinogencity: 0.31
Eye Corrosion: 0.022 Eye Irritation: 0.186
Respiratory Toxicity: 0.049
*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.