Natural Product: ENC004863

NPs Basic Information

Download MOL File
Name
3-hydroxy-3-methyl-δ-lactone
Molecular Formula C6H10O3
IUPAC Name*
4-hydroxy-4-methyloxan-2-one
SMILES
CC1(O)CCOC(=O)C1
InChI
InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3
InChIKey
JYVXNLLUYHCIIH-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: 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: 130.14 ALogp: 0.1
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.485

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.572 MDCK Permeability: 0.00004360
Pgp-inhibitor: 0.004 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.433

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.953 Plasma Protein Binding (PPB): 13.34%
Volume Distribution (VD): 0.518 Fu: 80.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.055 CYP1A2-substrate: 0.666
CYP2C19-inhibitor: 0.053 CYP2C19-substrate: 0.767
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.184
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.162
CYP3A4-inhibitor: 0.023 CYP3A4-substrate: 0.273

ADMET: Excretion

Clearance (CL): 8.164 Half-life (T1/2): 0.735

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.043
Drug-inuced Liver Injury (DILI): 0.099 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.007 Maximum Recommended Daily Dose: 0.049
Skin Sensitization: 0.212 Carcinogencity: 0.058
Eye Corrosion: 0.93 Eye Irritation: 0.959
Respiratory Toxicity: 0.027
*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.