Natural Product: ENC002604

NPs Basic Information

Download MOL File
Name
Cyclo(Tyr-Val)
Molecular Formula C14H18N2O3
IUPAC Name*
3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
SMILES
CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
InChI
InChI=1S/C14H18N2O3/c1-8(2)12-14(19)15-11(13(18)16-12)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7H2,1-2H3,(H,15,19)(H,16,18)
InChIKey
LMDVFSHGYANGRP-UHFFFAOYSA-N
Synonyms
Cyclo(Tyr-Val); 21754-25-6; 3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione; Cyclo(Val-Tyr); SCHEMBL21128764; DTXSID501347359; 3-[(4-hydroxyphenyl)methyl]-6-(propan-2-yl)piperazine-2,5-dione
CAS 21754-25-6
PubChem CID 44197922
ChEMBL ID NA
*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: 262.3 ALogp: 1.7
HBD: 3 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 78.4 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.759

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.89 MDCK Permeability: 0.00000618
Pgp-inhibitor: 0 Pgp-substrate: 0.023
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.726 Plasma Protein Binding (PPB): 49.10%
Volume Distribution (VD): 0.585 Fu: 42.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.03 CYP1A2-substrate: 0.081
CYP2C19-inhibitor: 0.155 CYP2C19-substrate: 0.107
CYP2C9-inhibitor: 0.132 CYP2C9-substrate: 0.845
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.295
CYP3A4-inhibitor: 0.167 CYP3A4-substrate: 0.226

ADMET: Excretion

Clearance (CL): 6.838 Half-life (T1/2): 0.796

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.425
Drug-inuced Liver Injury (DILI): 0.135 AMES Toxicity: 0.109
Rat Oral Acute Toxicity: 0.307 Maximum Recommended Daily Dose: 0.063
Skin Sensitization: 0.056 Carcinogencity: 0.123
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.04
*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.