Natural Product: ENC001453

NPs Basic Information

Download MOL File
Name
2-Piperidin-1-yl-6,7-dihydro-oxazolo[3,2-a][1,3,5]triazin-4-one
Molecular Formula C10H14N4O2
IUPAC Name*
2-piperidin-1-yl-6,7-dihydro-[1,3]oxazolo[3,2-a][1,3,5]triazin-4-one
SMILES
C1CCN(CC1)C2=NC(=O)N3CCOC3=N2
InChI
InChI=1S/C10H14N4O2/c15-9-11-8(13-4-2-1-3-5-13)12-10-14(9)6-7-16-10/h1-7H2
InChIKey
JILRFEZKPWVOKX-UHFFFAOYSA-N
Synonyms
MLS000066051; Oprea1_439539; CHEMBL1879903; HMS2273J06; ZINC528234; 2-Piperidin-1-yl-6,7-dihydro-oxazolo[3,2-a][1,3,5]triazin-4-one; STK975669; AKOS000508876; CCG-144938; SDCCGMLS-0018486.P002; SMR000079516; SR-01000538744; SR-01000538744-1; 2-(1-piperidinyl)-6,7-dihydro-4H-[1,3]oxazolo[3,2-a][1,3,5]triazin-4-one; 2-(piperidin-1-yl)-6,7-dihydro-4H-[1,3]oxazolo[3,2-a][1,3,5]triazin-4-one; 2-piperidin-1-yl-6,7-dihydro-4H-[1,3]oxazolo[3,2-a][1,3,5]triazin-4-one
CAS NA
PubChem CID 934799
ChEMBL ID CHEMBL1879903
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic nitrogen compound
      • Class: Organonitrogen compounds
        • Subclass: Amines
          • Direct Parent: Dialkylarylamines

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: 222.24 ALogp: 0.5
HBD: 0 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.689

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.521 MDCK Permeability: 0.00001280
Pgp-inhibitor: 0.005 Pgp-substrate: 0.327
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.123
30% Bioavailability (F30%): 0.306

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.876 Plasma Protein Binding (PPB): 72.91%
Volume Distribution (VD): 0.956 Fu: 25.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.656 CYP1A2-substrate: 0.612
CYP2C19-inhibitor: 0.243 CYP2C19-substrate: 0.193
CYP2C9-inhibitor: 0.417 CYP2C9-substrate: 0.229
CYP2D6-inhibitor: 0.099 CYP2D6-substrate: 0.225
CYP3A4-inhibitor: 0.044 CYP3A4-substrate: 0.433

ADMET: Excretion

Clearance (CL): 4.379 Half-life (T1/2): 0.6

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.623
Drug-inuced Liver Injury (DILI): 0.962 AMES Toxicity: 0.098
Rat Oral Acute Toxicity: 0.013 Maximum Recommended Daily Dose: 0.044
Skin Sensitization: 0.06 Carcinogencity: 0.847
Eye Corrosion: 0.003 Eye Irritation: 0.038
Respiratory Toxicity: 0.071
*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
ENC001349 0.317 D0Y2CJ 0.348
ENC005597 0.262 D0P9RF 0.270
ENC001426 0.239 D0S0AF 0.242
ENC001276 0.219 D01AZG 0.229
ENC001017 0.213 D0T2IA 0.229
ENC000579 0.208 D0U2OO 0.229
ENC001470 0.202 D0F9GE 0.228
ENC005003 0.198 D0N3PE 0.225
ENC002297 0.198 D0M1VC 0.213
ENC001712 0.194 D0X0WU 0.210
*Note: the compound similarity was calculated by RDKIT.