Natural Product: ENC000914

NPs Basic Information

Download MOL File
Name
2-(Ethylthio)ethylamine
Molecular Formula C4H11NS
IUPAC Name*
2-ethylsulfanylethanamine
SMILES
CCSCCN
InChI
InChI=1S/C4H11NS/c1-2-6-4-3-5/h2-5H2,1H3
InChIKey
HJCTVUWPHAZTLI-UHFFFAOYSA-N
Synonyms
2-(Ethylthio)ethylamine; 36489-03-9; 2-(Ethylthio)ethanamine; 2-ethylsulfanylethanamine; 2-[Ethylthio]ethylamonium; 2-(ethylsulfanyl)ethanamine; Ethanamine, 2-(ethylthio)-; 2-(ethylsulfanyl)ethan-1-amine; 2-Aminoethylethyl sulfide; 2-ethylthioethylamine; 2-ethylthio-ethylamine; [2-(ethylthio)ethyl]amine; 2-(ethylsulfanyl)ethylamine; SCHEMBL152661; 2-(Ethylthio)ethylamine, 96%; DTXSID30189993; ALBB-011952; ZINC2146714; BBL104215; MFCD00014826; STL558079; AKOS000172300; MS-20057; DB-019507; FT-0611245; EN300-213208; F77934; F2147-1017
CAS 36489-03-9
PubChem CID 148011
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organosulfur compounds
      • Class: Thioethers
        • Subclass: Dialkylthioethers
          • Direct Parent: Dialkylthioethers

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: 105.2 ALogp: 0.3
HBD: 1 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 51.3 Aromatic Rings: 0
Heavy Atoms: 6 QED Weighted: 0.544

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.424 MDCK Permeability: 0.00000578
Pgp-inhibitor: 0 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.76 Plasma Protein Binding (PPB): 12.48%
Volume Distribution (VD): 1.158 Fu: 88.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.322 CYP1A2-substrate: 0.475
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.777
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.675
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.893
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.303

ADMET: Excretion

Clearance (CL): 8.084 Half-life (T1/2): 0.803

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.142
Drug-inuced Liver Injury (DILI): 0.135 AMES Toxicity: 0.139
Rat Oral Acute Toxicity: 0.82 Maximum Recommended Daily Dose: 0.04
Skin Sensitization: 0.276 Carcinogencity: 0.577
Eye Corrosion: 0.971 Eye Irritation: 0.534
Respiratory Toxicity: 0.904
*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
ENC000539 0.355 D0V0LB 0.250
ENC000355 0.231 D06CIE 0.200
ENC000017 0.208 D03CHT 0.184
ENC000524 0.185 D0FD0H 0.176
ENC000817 0.185 D0OL6O 0.167
ENC000139 0.185 D00WUF 0.158
ENC001178 0.184 D09VAZ 0.158
ENC000760 0.182 D05KEZ 0.158
ENC000137 0.182 D00AMQ 0.158
ENC000550 0.182 D01QLH 0.152
*Note: the compound similarity was calculated by RDKIT.