Natural Product: ENC000547

NPs Basic Information

Download MOL File
Name
1,1-Diethoxypropane
Molecular Formula C7H16O2
IUPAC Name*
1,1-diethoxypropane
SMILES
CCC(OCC)OCC
InChI
InChI=1S/C7H16O2/c1-4-7(8-5-2)9-6-3/h7H,4-6H2,1-3H3
InChIKey
MBNMGGKBGCIEGF-UHFFFAOYSA-N
Synonyms
Propionaldehyde diethyl acetal; 1,1-DIETHOXYPROPANE; 4744-08-5; Propane, 1,1-diethoxy-; Propionaldehyde, diethyl acetal; Propanaldiethylacetal; Propanal diethyl acetal; Diethyl propional; PROPIONALDEHYDEDIETHYLACETAL; propionaldehyde diethylacetal; 944H8XF5QD; NSC-227930; Propane,1-diethoxy-; 1,1-diethoxy-propane; propioaldehyde diethylacetal; Propioaldehyde diethyl acetal; UNII-944H8XF5QD; SCHEMBL25094; propion-aldehyde-diethyl-acetal; DTXSID8063593; propaNALDEHYDE DIETHYL ACETAL; ZINC388448; EINECS 225-257-8; MFCD00009245; NSC227930; Propionaldehyde diethyl acetal, 97%; AKOS028108400; NSC 227930; DB-051450; P0781; EN300-80058; D97857; Q63409602
CAS 4744-08-5
PubChem CID 20858
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: Acetals

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: 132.2 ALogp: 1.7
HBD: 0 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 18.5 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.044 MDCK Permeability: 0.00004030
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.61 Plasma Protein Binding (PPB): 24.46%
Volume Distribution (VD): 1.744 Fu: 57.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.049 CYP1A2-substrate: 0.81
CYP2C19-inhibitor: 0.05 CYP2C19-substrate: 0.868
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.164
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.226
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.273

ADMET: Excretion

Clearance (CL): 12.483 Half-life (T1/2): 0.611

ADMET: Toxicity

hERG Blockers: 0.05 Human Hepatotoxicity (H-HT): 0.025
Drug-inuced Liver Injury (DILI): 0.026 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.097 Carcinogencity: 0.266
Eye Corrosion: 0.264 Eye Irritation: 0.972
Respiratory Toxicity: 0.02
*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
ENC000569 0.583 D0U8AT 0.231
ENC000182 0.300 D0ZK8H 0.222
ENC001045 0.282 D0K3LW 0.213
ENC001212 0.282 D0S1ZB 0.213
ENC001232 0.268 D02KBD 0.204
ENC000833 0.262 D0O5NK 0.203
ENC000561 0.256 D0Y3KG 0.190
ENC000226 0.250 D08QME 0.170
ENC000768 0.250 D0A4JK 0.167
ENC000903 0.250 D0G7DJ 0.164
*Note: the compound similarity was calculated by RDKIT.