Natural Product: ENC000817

NPs Basic Information

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Name
1-Aziridineethanamine
Molecular Formula C4H10N2
IUPAC Name*
2-(aziridin-1-yl)ethanamine
SMILES
C1CN1CCN
InChI
InChI=1S/C4H10N2/c5-1-2-6-3-4-6/h1-5H2
InChIKey
LSDGFGPIFBOTJI-UHFFFAOYSA-N
Synonyms
1-Aziridineethanamine; 4025-37-0; 2-(aziridin-1-yl)ethanamine; 2-(aziridin-1-yl)ethan-1-amine; (2-Aziridinylethyl)amine; 1-(2-Aminoethyl)aziridine; N-(2-Aminoethyl)aziridine; 1-(2-Aminoethyl)ethylenimine; Aziridine, 1-(2-aminoethyl)-; N-(.beta.-Aminoethyl)ethylenimine; N-(beta-Aminoethyl)ethylenimine; 2-(Aziridin-1-yl)ethanamineHCl; NSC 145379; Aziridine, 1-(2-aminoethyl)- (8CI); 2-(aziridin-1-yl)ethanamine hydrochloride; AI3-50413; 1-(2-aminoethyl) aziridine; 1-(2-Aminoethyl)- aziridine; 2-(AZIRIDIN)ETHANAMINE; 2-(1-Aziridinyl)ethanamine #; DTXSID00193229; NSC145379; ZINC19366615; AKOS006274586; NSC-145379; PB48042; DB-069974; A6733; CS-0170824; FT-0652017; P18027
CAS 4025-37-0
PubChem CID 97697
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic nitrogen compound
      • Class: Organonitrogen compounds
        • Subclass: Amines
          • Direct Parent: Trialkylamines

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: 86.14 ALogp: -0.9
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 29.0 Aromatic Rings: 1
Heavy Atoms: 6 QED Weighted: 0.469

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.103 MDCK Permeability: 0.00008140
Pgp-inhibitor: 0.001 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.018 20% Bioavailability (F20%): 0.019
30% Bioavailability (F30%): 0.043

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.433 Plasma Protein Binding (PPB): 9.49%
Volume Distribution (VD): 1.476 Fu: 86.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.098
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.791
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.331
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.893
CYP3A4-inhibitor: 0.002 CYP3A4-substrate: 0.154

ADMET: Excretion

Clearance (CL): 6.779 Half-life (T1/2): 0.401

ADMET: Toxicity

hERG Blockers: 0.044 Human Hepatotoxicity (H-HT): 0.089
Drug-inuced Liver Injury (DILI): 0.033 AMES Toxicity: 0.109
Rat Oral Acute Toxicity: 0.481 Maximum Recommended Daily Dose: 0.083
Skin Sensitization: 0.881 Carcinogencity: 0.385
Eye Corrosion: 0.992 Eye Irritation: 0.37
Respiratory Toxicity: 0.952
*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
ENC000579 0.222 D0V0LB 0.250
ENC000914 0.185 D0N3PE 0.244
ENC001201 0.163 D01ZSO 0.172
ENC000244 0.161 D0Y7XC 0.167
ENC001185 0.152 D0Q4YK 0.162
ENC000895 0.152 D0X5WJ 0.161
ENC000137 0.147 D01UUD 0.154
ENC002744 0.146 D04QLR 0.149
ENC000751 0.143 D06RCB 0.149
ENC000123 0.135 D01OUE 0.147
*Note: the compound similarity was calculated by RDKIT.