Natural Product: ENC003462

NPs Basic Information

Download MOL File
Name
5-[5-[(1R)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
Molecular Formula C10H14O4
IUPAC Name*
5-[5-[(1R)-1-hydroxyethyl]-2,5-dihydrofuran-2-yl]oxolan-2-one
SMILES
C[C@H](C1C=CC(O1)C2CCC(=O)O2)O
InChI
InChI=1S/C10H14O4/c1-6(11)7-2-3-8(13-7)9-4-5-10(12)14-9/h2-3,6-9,11H,4-5H2,1H3/t6-,7?,8?,9?/m1/s1
InChIKey
SJSGYYGIRSKXTM-LJSVPSOQSA-N
Synonyms
DIPLOBIFURANYLONE B
CAS NA
PubChem CID 133673115
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: 198.22 ALogp: 0.1
HBD: 1 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.526

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.704 MDCK Permeability: 0.00024131
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.199 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.825

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.747 Plasma Protein Binding (PPB): 19.79%
Volume Distribution (VD): 1.651 Fu: 61.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.052 CYP1A2-substrate: 0.103
CYP2C19-inhibitor: 0.035 CYP2C19-substrate: 0.478
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.474
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.293
CYP3A4-inhibitor: 0.038 CYP3A4-substrate: 0.258

ADMET: Excretion

Clearance (CL): 4.141 Half-life (T1/2): 0.861

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.044
Drug-inuced Liver Injury (DILI): 0.392 AMES Toxicity: 0.27
Rat Oral Acute Toxicity: 0.135 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.098 Carcinogencity: 0.206
Eye Corrosion: 0.004 Eye Irritation: 0.055
Respiratory Toxicity: 0.04
*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.