Natural Product: ENC000643

NPs Basic Information

Download MOL File
Name
3-Ethoxypropionic acid
Molecular Formula C5H10O3
IUPAC Name*
3-ethoxypropanoic acid
SMILES
CCOCCC(=O)O
InChI
InChI=1S/C5H10O3/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKey
JRXXEXVXTFEBIY-UHFFFAOYSA-N
Synonyms
3-Ethoxypropanoic acid; 3-Ethoxypropionic acid; 4324-38-3; PROPANOIC ACID, 3-ETHOXY-; 1331-11-9; NSC-8118; Ethoxypropionic acid; Propionic acid, ethoxy-; 3-Ethoxypropionicacid; 3-ethoxy-propionic acid; EINECS 224-357-9; 3-Ethoxypropanoicacid; O-Ethylhydracrylic Acid; AI3-52370; 3-Ethoxypropanoic acid #; .beta.-Ethoxypropionic acid; SCHEMBL27523; JRXXEXVXTFEBIY-UHFFFAOYSA-; DTXSID70863366; NSC8118; ACT03023; ALBB-022360; NSC 8118; NSC16879; ZINC1586414; MFCD00058997; NSC 16879; NSC-16879; AKOS000183015; FS-4045; CS-0216898; E0053; FT-0714471; EN300-64537; F11739; A872727; Z316258938
CAS 4324-38-3
PubChem CID 61351
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Carboxylic acids
          • Direct Parent: Carboxylic acids

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: 118.13 ALogp: -0.1
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 0
Heavy Atoms: 8 QED Weighted: 0.558

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.159 MDCK Permeability: 0.00025975
Pgp-inhibitor: 0.002 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.687 Plasma Protein Binding (PPB): 14.01%
Volume Distribution (VD): 0.252 Fu: 73.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.115
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.654
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.186
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.027

ADMET: Excretion

Clearance (CL): 7.553 Half-life (T1/2): 0.859

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.053
Drug-inuced Liver Injury (DILI): 0.054 AMES Toxicity: 0.079
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.02
Skin Sensitization: 0.225 Carcinogencity: 0.153
Eye Corrosion: 0.959 Eye Irritation: 0.988
Respiratory Toxicity: 0.036
*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
ENC000018 0.500 D0EP8X 0.393
ENC000315 0.448 D0Y7ZD 0.333
ENC000058 0.391 D0O4GY 0.324
ENC000677 0.385 D0FD0H 0.324
ENC000735 0.375 D06VNK 0.323
ENC000030 0.371 D0R3QY 0.294
ENC000445 0.367 D0M8AB 0.280
ENC000226 0.355 D00ENY 0.278
ENC000639 0.345 D0Y3KG 0.270
ENC000776 0.344 D04CRL 0.261
*Note: the compound similarity was calculated by RDKIT.