Natural Product: ENC005971

NPs Basic Information

Download MOL File
Name
cyclo-(l-Pro-l-Phe)
Molecular Formula C14H16N2O2
IUPAC Name*
3-benzyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
O=C1NC(Cc2ccccc2)C(=O)N2CCCC12
InChI
InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1
InChIKey
QZBUWPVZSXDWSB-RYUDHWBXSA-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: 244.29 ALogp: 0.7
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.847

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.694 MDCK Permeability: 0.00005270
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.018 20% Bioavailability (F20%): 0.065
30% Bioavailability (F30%): 0.05

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.701 Plasma Protein Binding (PPB): 47.96%
Volume Distribution (VD): 0.577 Fu: 44.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.037 CYP1A2-substrate: 0.121
CYP2C19-inhibitor: 0.338 CYP2C19-substrate: 0.496
CYP2C9-inhibitor: 0.086 CYP2C9-substrate: 0.75
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.446
CYP3A4-inhibitor: 0.174 CYP3A4-substrate: 0.283

ADMET: Excretion

Clearance (CL): 6.155 Half-life (T1/2): 0.74

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.751
Drug-inuced Liver Injury (DILI): 0.187 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.726 Maximum Recommended Daily Dose: 0.316
Skin Sensitization: 0.214 Carcinogencity: 0.133
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.041
*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.