Natural Product: ENC005257

NPs Basic Information

Download MOL File
Name
cyclo-(glycyl-L-tyrosyl)-4,4-dimethylallyl ether
Molecular Formula C16H20N2O3
IUPAC Name*
3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione
SMILES
CC(C)=CCOc1ccc(CC2NC(=O)CNC2=O)cc1
InChI
InChI=1S/C16H20N2O3/c1-11(2)7-8-21-13-5-3-12(4-6-13)9-14-16(20)17-10-15(19)18-14/h3-7,14H,8-10H2,1-2H3,(H,17,20)(H,18,19)
InChIKey
GSLPCOCJGVTOIO-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: 288.35 ALogp: 1.2
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 67.4 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.81

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.717 MDCK Permeability: 0.00002690
Pgp-inhibitor: 0.001 Pgp-substrate: 0.084
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.074
30% Bioavailability (F30%): 0.432

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.944 Plasma Protein Binding (PPB): 84.16%
Volume Distribution (VD): 0.997 Fu: 16.03%

ADMET: Metabolism

CYP1A2-inhibitor: 0.079 CYP1A2-substrate: 0.09
CYP2C19-inhibitor: 0.454 CYP2C19-substrate: 0.237
CYP2C9-inhibitor: 0.23 CYP2C9-substrate: 0.63
CYP2D6-inhibitor: 0.033 CYP2D6-substrate: 0.488
CYP3A4-inhibitor: 0.299 CYP3A4-substrate: 0.159

ADMET: Excretion

Clearance (CL): 11.578 Half-life (T1/2): 0.537

ADMET: Toxicity

hERG Blockers: 0.172 Human Hepatotoxicity (H-HT): 0.807
Drug-inuced Liver Injury (DILI): 0.049 AMES Toxicity: 0.31
Rat Oral Acute Toxicity: 0.182 Maximum Recommended Daily Dose: 0.184
Skin Sensitization: 0.408 Carcinogencity: 0.142
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.06
*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.