Natural Product: ENC001261

NPs Basic Information

Download MOL File
Name
2-(2-Vinyloxy-ethoxy)-cyclohexanol
Molecular Formula C10H18O3
IUPAC Name*
2-(2-ethenoxyethoxy)cyclohexan-1-ol
SMILES
C=COCCOC1CCCCC1O
InChI
InChI=1S/C10H18O3/c1-2-12-7-8-13-10-6-4-3-5-9(10)11/h2,9-11H,1,3-8H2
InChIKey
UNRYVNFCBOHOHN-UHFFFAOYSA-N
Synonyms
2-(2-Vinyloxy-ethoxy)-cyclohexanol
CAS NA
PubChem CID 550853
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Cyclohexanols

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: 1.3
HBD: 1 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 38.7 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.527

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.426 MDCK Permeability: 0.00003920
Pgp-inhibitor: 0 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.03

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.247 Plasma Protein Binding (PPB): 15.32%
Volume Distribution (VD): 1.057 Fu: 73.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.036 CYP1A2-substrate: 0.377
CYP2C19-inhibitor: 0.055 CYP2C19-substrate: 0.729
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.265
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.392
CYP3A4-inhibitor: 0.044 CYP3A4-substrate: 0.254

ADMET: Excretion

Clearance (CL): 8.518 Half-life (T1/2): 0.66

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.302
Drug-inuced Liver Injury (DILI): 0.033 AMES Toxicity: 0.251
Rat Oral Acute Toxicity: 0.087 Maximum Recommended Daily Dose: 0.138
Skin Sensitization: 0.601 Carcinogencity: 0.948
Eye Corrosion: 0.004 Eye Irritation: 0.522
Respiratory Toxicity: 0.218
*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.