Natural Product: ENC000899

NPs Basic Information

Download MOL File
Name
5-(1-Hydroxyhexyl)oxolan-2-one
Molecular Formula C10H18O3
IUPAC Name*
5-(1-hydroxyhexyl)oxolan-2-one
SMILES
CCCCCC(C1CCC(=O)O1)O
InChI
InChI=1S/C10H18O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h8-9,11H,2-7H2,1H3
InChIKey
WPWMAIDTZPLUGB-UHFFFAOYSA-N
Synonyms
87877-77-8; 5-(1-hydroxyhexyl)oxolan-2-one; 5-(1-Hydroxyhexyl)dihydro-2(3H)-furanone; 5-(1-hydroxyhexyl)dihydrofuran-2(3H)-one; 4,5-Ddal; 4,5-Dihydroxy-n-decanoic acid-4-lactone; 5-hydroxy-4-decanolide; Tetrahydrofuran-2-one, 5-[1-hydroxyhexyl]-; SCHEMBL6859191; DTXSID401007829; 5-(-1-hydroxyhexyl)dihydrofuran-2(3H)-one; 5-(1-Hydroxyhexyl)dihydro-2(3H)-furanone #; 2(3H)-Furanone, dihydro-5-(1-hydroxyhexyl)-; 4,5-Dihydro-5-(1-hydroxyhexyl)-2(3H)-furanone
CAS 87877-77-8
PubChem CID 137364
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty alcohols

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: 186.25 ALogp: 2.0
HBD: 1 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.529

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.519 MDCK Permeability: 0.00004830
Pgp-inhibitor: 0.183 Pgp-substrate: 0.128
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.031
30% Bioavailability (F30%): 0.726

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.858 Plasma Protein Binding (PPB): 70.19%
Volume Distribution (VD): 0.792 Fu: 35.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.055 CYP1A2-substrate: 0.211
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.437
CYP2C9-inhibitor: 0.014 CYP2C9-substrate: 0.856
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.246
CYP3A4-inhibitor: 0.065 CYP3A4-substrate: 0.232

ADMET: Excretion

Clearance (CL): 10.95 Half-life (T1/2): 0.831

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.079
Drug-inuced Liver Injury (DILI): 0.132 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.029 Maximum Recommended Daily Dose: 0.089
Skin Sensitization: 0.548 Carcinogencity: 0.34
Eye Corrosion: 0.032 Eye Irritation: 0.348
Respiratory Toxicity: 0.071
*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.