Natural Product: ENC001910

NPs Basic Information

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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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.