Natural Product: ENC000279

NPs Basic Information

Download MOL File
Name
Dihexyl ether
Molecular Formula C12H26O
IUPAC Name*
1-hexoxyhexane
SMILES
CCCCCCOCCCCCC
InChI
InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKey
BPIUIOXAFBGMNB-UHFFFAOYSA-N
Synonyms
Dihexyl ether; 112-58-3; Hexyl ether; Hexane, 1,1'-oxybis-; N-Hexyl ether; 1-hexoxyhexane; DI-N-HEXYL ETHER; Ether, dihexyl; dihexylether; Bis(1-hexyl)ether; 1-(Hexyloxy)hexane; Bis(1-hexyl) ether; 1,1'-Oxybis(hexane); W1U07QA435; NSC-9286; NSC 9286; EINECS 203-987-8; BRN 1738177; hexylether; AI3-01454; MFCD00009525; Hexane,1'-oxybis-; 1-(hexyloxy)-hexane; Dihexyl ether, 97%; 1-(Hexyloxy)hexane #; EC 203-987-8; SCHEMBL66247; 4-01-00-01698 (Beilstein Handbook Reference); UNII-W1U07QA435; WLN: 6O6; DTXSID8059421; NSC9286; ZINC1699898; AKOS024390939; BS-23520; DB-041100; CS-0204272; FT-0625184; H0138; J-002797; Q63392163
CAS 112-58-3
PubChem CID 8198
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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 186.33 ALogp: 4.7
HBD: 0 HBA: 1
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 9.2 Aromatic Rings: 0
Heavy Atoms: 13 QED Weighted: 0.447

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.415 MDCK Permeability: 0.00002100
Pgp-inhibitor: 0.03 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 0.191
30% Bioavailability (F30%): 0.45

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.272 Plasma Protein Binding (PPB): 96.07%
Volume Distribution (VD): 1.633 Fu: 3.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.841 CYP1A2-substrate: 0.366
CYP2C19-inhibitor: 0.541 CYP2C19-substrate: 0.347
CYP2C9-inhibitor: 0.374 CYP2C9-substrate: 0.47
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.061
CYP3A4-inhibitor: 0.104 CYP3A4-substrate: 0.079

ADMET: Excretion

Clearance (CL): 9.645 Half-life (T1/2): 0.254

ADMET: Toxicity

hERG Blockers: 0.196 Human Hepatotoxicity (H-HT): 0.015
Drug-inuced Liver Injury (DILI): 0.037 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.059 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.919 Carcinogencity: 0.068
Eye Corrosion: 0.972 Eye Irritation: 0.966
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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001127 0.860 D05ATI 0.448
ENC000854 0.805 D0Z5SM 0.400
ENC000855 0.667 D0AY9Q 0.339
ENC000493 0.667 D00FGR 0.333
ENC000473 0.659 D00MLW 0.315
ENC000272 0.651 D0XN8C 0.315
ENC001795 0.635 D01QLH 0.311
ENC000261 0.632 D07ILQ 0.311
ENC000742 0.612 D05QNO 0.308
ENC000421 0.609 D0Y8DP 0.300
*Note: the compound similarity was calculated by RDKIT.