Natural Product: ENC004714

NPs Basic Information

Download MOL File
Name
(S)-dihydro-5-[(S)-hydroxyphenyl-methyl]-2(3H)-furanone
Molecular Formula C11H12O3
IUPAC Name*
5-[hydroxy(phenyl)methyl]oxolan-2-one
SMILES
O=C1CCC(C(O)c2ccccc2)O1
InChI
InChI=1S/C11H12O3/c12-10-7-6-9(14-10)11(13)8-4-2-1-3-5-8/h1-5,9,11,13H,6-7H2/t9-,11-/m0/s1
InChIKey
XSLNGWVCABGHBH-ONGXEEELSA-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: Gamma butyrolactones
          • Direct Parent: Gamma butyrolactones

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: 192.21 ALogp: 1.4
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.728

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.588 MDCK Permeability: 0.00003140
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.072 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.684

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.74 Plasma Protein Binding (PPB): 54.01%
Volume Distribution (VD): 0.805 Fu: 38.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.058 CYP1A2-substrate: 0.086
CYP2C19-inhibitor: 0.055 CYP2C19-substrate: 0.376
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.28
CYP2D6-inhibitor: 0.026 CYP2D6-substrate: 0.419
CYP3A4-inhibitor: 0.032 CYP3A4-substrate: 0.34

ADMET: Excretion

Clearance (CL): 8.461 Half-life (T1/2): 0.775

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.176
Drug-inuced Liver Injury (DILI): 0.276 AMES Toxicity: 0.062
Rat Oral Acute Toxicity: 0.068 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.253 Carcinogencity: 0.33
Eye Corrosion: 0.004 Eye Irritation: 0.094
Respiratory Toxicity: 0.033
*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.