Natural Product: ENC001127

NPs Basic Information

Download MOL File
Name
Hexyl octyl ether
Molecular Formula C14H30O
IUPAC Name*
1-hexoxyoctane
SMILES
CCCCCCCCOCCCCCC
InChI
InChI=1S/C14H30O/c1-3-5-7-9-10-12-14-15-13-11-8-6-4-2/h3-14H2,1-2H3
InChIKey
KUTWKGLRMXBROO-UHFFFAOYSA-N
Synonyms
Hexyl octyl ether; 1-hexoxyoctane; N-HEXYL N-OCTYL ETHER; 17071-54-4; 1-(Hexyloxy)octane; 1-n-Hexyloxyoctane; Octylhexyl ether; 1-(Hexyloxy)octane #; SCHEMBL129612; DTXSID40333985; ZINC2564179; MFCD00049132
CAS 17071-54-4
PubChem CID 519362
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Dialkyl ethers

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: 214.39 ALogp: 5.8
HBD: 0 HBA: 1
Rotatable Bonds: 12 Lipinski's rule of five: Rejected
Polar Surface Area: 9.2 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.4

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.547 MDCK Permeability: 0.00001780
Pgp-inhibitor: 0.031 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 0.236
30% Bioavailability (F30%): 0.863

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.164 Plasma Protein Binding (PPB): 97.24%
Volume Distribution (VD): 1.882 Fu: 2.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.662 CYP1A2-substrate: 0.224
CYP2C19-inhibitor: 0.548 CYP2C19-substrate: 0.189
CYP2C9-inhibitor: 0.302 CYP2C9-substrate: 0.628
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.049
CYP3A4-inhibitor: 0.185 CYP3A4-substrate: 0.062

ADMET: Excretion

Clearance (CL): 8.377 Half-life (T1/2): 0.162

ADMET: Toxicity

hERG Blockers: 0.257 Human Hepatotoxicity (H-HT): 0.013
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.936 Carcinogencity: 0.055
Eye Corrosion: 0.977 Eye Irritation: 0.949
Respiratory Toxicity: 0.349
*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.