Natural Product: ENC003112

NPs Basic Information

Download MOL File
Name
(5S)-5-[(S)-alpha-Hydroxybenzyl]tetrahydrofuran-2-one
Molecular Formula C11H12O3
IUPAC Name*
(5S)-5-[(S)-hydroxy(phenyl)methyl]oxolan-2-one
SMILES
C1CC(=O)O[C@@H]1[C@H](C2=CC=CC=C2)O
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
ZINC13462409; (5S)-5-[(S)-alpha-Hydroxybenzyl]tetrahydrofuran-2-one; (s)-dihydro-5-[(s)-hydroxyphenylmethyl]-2(3h)-furanone; 5(S)-[1-1(S)-hydroxyphenylmethyl)]dihydro-2(3H)-furanone
CAS NA
PubChem CID 92449354
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 1.1
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: -4.545 MDCK Permeability: 0.00003130
Pgp-inhibitor: 0.002 Pgp-substrate: 0.095
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.908

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.412 Plasma Protein Binding (PPB): 48.05%
Volume Distribution (VD): 0.835 Fu: 38.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.076 CYP1A2-substrate: 0.079
CYP2C19-inhibitor: 0.051 CYP2C19-substrate: 0.311
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.217
CYP2D6-inhibitor: 0.064 CYP2D6-substrate: 0.254
CYP3A4-inhibitor: 0.036 CYP3A4-substrate: 0.329

ADMET: Excretion

Clearance (CL): 12.912 Half-life (T1/2): 0.723

ADMET: Toxicity

hERG Blockers: 0.065 Human Hepatotoxicity (H-HT): 0.152
Drug-inuced Liver Injury (DILI): 0.383 AMES Toxicity: 0.068
Rat Oral Acute Toxicity: 0.045 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.269 Carcinogencity: 0.482
Eye Corrosion: 0.007 Eye Irritation: 0.547
Respiratory Toxicity: 0.031
*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.