Natural Product: ENC005847

NPs Basic Information

Download MOL File
Name
Cyclo(Phe-Hyp)
Molecular Formula C14H16N2O3
IUPAC Name*
3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
O=C1NC(Cc2ccccc2)C(=O)N2CC(O)CC12
InChI
InChI=1S/C14H16N2O3/c17-10-7-12-13(18)15-11(14(19)16(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18)
InChIKey
PYQJYHACQOBZLF-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 260.29 ALogp: -0.3
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 69.6 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.793

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.132 MDCK Permeability: 0.00005290
Pgp-inhibitor: 0 Pgp-substrate: 0.026
Human Intestinal Absorption (HIA): 0.657 20% Bioavailability (F20%): 0.744
30% Bioavailability (F30%): 0.944

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.244 Plasma Protein Binding (PPB): 20.52%
Volume Distribution (VD): 0.548 Fu: 69.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.023 CYP1A2-substrate: 0.08
CYP2C19-inhibitor: 0.082 CYP2C19-substrate: 0.536
CYP2C9-inhibitor: 0.035 CYP2C9-substrate: 0.523
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.266
CYP3A4-inhibitor: 0.052 CYP3A4-substrate: 0.277

ADMET: Excretion

Clearance (CL): 5.546 Half-life (T1/2): 0.69

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.884
Drug-inuced Liver Injury (DILI): 0.306 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.443 Maximum Recommended Daily Dose: 0.836
Skin Sensitization: 0.123 Carcinogencity: 0.074
Eye Corrosion: 0.003 Eye Irritation: 0.016
Respiratory Toxicity: 0.054
*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.