Natural Product: ENC001901

NPs Basic Information

Download MOL File
Name
cyclo(L-Pro-L-Val)
Molecular Formula C10H16N2O2
IUPAC Name*
(3S,8aS)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N1
InChI
InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8-/m0/s1
InChIKey
XLUAWXQORJEMBD-YUMQZZPRSA-N
Synonyms
2854-40-2; cyclo(L-Pro-L-Val); Cyclo(-Pro-Val); cyclo(l-prolyl-l-valyl); CHEBI:69439; (3S,8aS)-3-Isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione; (3S,8aS)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-, (3S,8aS)-; cyclo(L-val-L-pro); Cyclo(L-Pro-L-Val-); CHEMBL499570; SCHEMBL2042324; DTXSID40426301; BDBM163711; ZINC1564489; Cyclo L-Pro-L-Val (Fr. 2-1); MFCD03093469; AKOS006276364; EN300-2827110; J-017121; Q27137780; (3S,8aS)-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
CAS 2854-40-2
PubChem CID 6992261
ChEMBL ID CHEMBL499570
*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: 196.25 ALogp: 0.8
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.665

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.638 MDCK Permeability: 0.00000872
Pgp-inhibitor: 0.001 Pgp-substrate: 0.03
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.948 Plasma Protein Binding (PPB): 28.74%
Volume Distribution (VD): 0.772 Fu: 69.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.121
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.753
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.48
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.208
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.312

ADMET: Excretion

Clearance (CL): 6.438 Half-life (T1/2): 0.764

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.687
Drug-inuced Liver Injury (DILI): 0.257 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.286 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.082 Carcinogencity: 0.028
Eye Corrosion: 0.004 Eye Irritation: 0.021
Respiratory Toxicity: 0.046
*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.