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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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: 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:

*Note: the compound similarity was calculated by RDKIT.