Natural Product: ENC001910

NPs Basic Information

Download MOL File
Name
(S)-3-Benzylpiperazine-2,5-dione
Molecular Formula C11H12N2O2
IUPAC Name*
(3S)-3-benzylpiperazine-2,5-dione
SMILES
C1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2
InChI
InChI=1S/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14)/t9-/m0/s1
InChIKey
UZOJHXFWJFSFAI-VIFPVBQESA-N
Synonyms
10125-07-2; CYCLO(-GLY-PHE); (S)-3-BENZYLPIPERAZINE-2,5-DIONE; (3S)-3-benzylpiperazine-2,5-dione; CYCLO(GLY-L-PHE); (S)-3-BENZYL-2,5-DIOXOPIPERAZINE; cyclo(Gly-Phe); 2,5-Piperazinedione, 3-(phenylmethyl)-, (3S)-; (S)-3-Benzyl-piperazine-2,5-dione; Cyclo(-Gly-L-Phe); Cyclo(L-Phe-Gly-); cyclo(glycyl-L-phenylalanyl); cyclo(L-phenylalanyl-glycyl); Cyclo(-Gly-Phe), AldrichCPR; SCHEMBL1673516; CHEMBL2074841; ZINC4026502; (S)-2-benzylpiperazine-3,6-dione; MFCD00190926; (S)-2-benzyl piperazine-3,6-dione; 3-(S)-benzyl-piperazine-2,5-dione; 6-(S)-Benzyl-piperazine-2,5-dione; AKOS024462543; BS-19083; A897211
CAS NA
PubChem CID 7076549
ChEMBL ID CHEMBL2074841
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

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: 204.22 ALogp: 0.3
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 58.2 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.726

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.945 MDCK Permeability: 0.00005510
Pgp-inhibitor: 0.001 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.233 20% Bioavailability (F20%): 0.596
30% Bioavailability (F30%): 0.027

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.975 Plasma Protein Binding (PPB): 32.24%
Volume Distribution (VD): 0.484 Fu: 58.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.046 CYP1A2-substrate: 0.087
CYP2C19-inhibitor: 0.117 CYP2C19-substrate: 0.119
CYP2C9-inhibitor: 0.053 CYP2C9-substrate: 0.138
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.174
CYP3A4-inhibitor: 0.066 CYP3A4-substrate: 0.143

ADMET: Excretion

Clearance (CL): 5.794 Half-life (T1/2): 0.739

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.092
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.071
Rat Oral Acute Toxicity: 0.151 Maximum Recommended Daily Dose: 0.052
Skin Sensitization: 0.304 Carcinogencity: 0.046
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.049
*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
ENC001905 0.610 D0U5RT 0.397
ENC002255 0.576 D05EPM 0.393
ENC001909 0.548 D03RZV 0.386
ENC001087 0.532 D0Z9NZ 0.375
ENC005971 0.532 D05OIS 0.375
ENC005484 0.532 D06BYV 0.367
ENC000825 0.532 D0Y7RW 0.343
ENC005847 0.516 D0T3LF 0.340
ENC002030 0.516 D05BMG 0.340
ENC004648 0.507 D07ONP 0.339
*Note: the compound similarity was calculated by RDKIT.