Natural Product: ENC000776

NPs Basic Information

Download MOL File
Name
1-Ethoxypentane
Molecular Formula C7H16O
IUPAC Name*
1-ethoxypentane
SMILES
CCCCCOCC
InChI
InChI=1S/C7H16O/c1-3-5-6-7-8-4-2/h3-7H2,1-2H3
InChIKey
VDMXPMYSWFDBJB-UHFFFAOYSA-N
Synonyms
1-Ethoxypentane; Pentane, 1-ethoxy-; 17952-11-3; Ether, ethyl pentyl; Ethyl pentyl ether; Ethyl amyl ether; Amyl ethyl ether; NSC-152102; Butane, ethoxymethyl-; EINECS 241-877-1; BRN 1731551; 1-ethoxy-pentane; 1-Ethoxypentane #; ethyl 1-pentyl ether; BG9HT4KHP4; 3-01-00-01602 (Beilstein Handbook Reference); n-C5H11OC2H5; SCHEMBL127880; DTXSID90170822; ZINC1555811; NSC152102; STL453700; AKOS006275946; NSC 152102; FT-0607732; Q3591983
CAS 17952-11-3
PubChem CID 87370
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: 116.2 ALogp: 2.6
HBD: 0 HBA: 1
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 9.2 Aromatic Rings: 0
Heavy Atoms: 8 QED Weighted: 0.502

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.141 MDCK Permeability: 0.00003110
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.84 Plasma Protein Binding (PPB): 72.76%
Volume Distribution (VD): 1.163 Fu: 33.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.809 CYP1A2-substrate: 0.657
CYP2C19-inhibitor: 0.189 CYP2C19-substrate: 0.791
CYP2C9-inhibitor: 0.069 CYP2C9-substrate: 0.223
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.131
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.162

ADMET: Excretion

Clearance (CL): 10.696 Half-life (T1/2): 0.565

ADMET: Toxicity

hERG Blockers: 0.054 Human Hepatotoxicity (H-HT): 0.018
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.049 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.45 Carcinogencity: 0.374
Eye Corrosion: 0.742 Eye Irritation: 0.95
Respiratory Toxicity: 0.053
*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
ENC000855 0.613 D01QLH 0.467
ENC000279 0.475 D0AY9Q 0.306
ENC000854 0.475 D05ATI 0.278
ENC000897 0.469 D0Z5SM 0.246
ENC000655 0.447 D07SUG 0.234
ENC000398 0.438 D0Y3KG 0.231
ENC001025 0.438 D08SJZ 0.228
ENC000570 0.425 D06ORU 0.217
ENC000261 0.424 D0O3AB 0.216
ENC000726 0.417 D08HQK 0.210
*Note: the compound similarity was calculated by RDKIT.