Natural Product: ENC001136

NPs Basic Information

Download MOL File
Name
Valylvaline anhydride
Molecular Formula C10H18N2O2
IUPAC Name*
3,6-di(propan-2-yl)piperazine-2,5-dione
SMILES
CC(C)C1C(=O)NC(C(=O)N1)C(C)C
InChI
InChI=1S/C10H18N2O2/c1-5(2)7-9(13)12-8(6(3)4)10(14)11-7/h5-8H,1-4H3,(H,11,14)(H,12,13)
InChIKey
QGMAWEIDGADSAC-UHFFFAOYSA-N
Synonyms
Valylvaline anhydride; 5625-44-5; 3,6-di(propan-2-yl)piperazine-2,5-dione; 3,6-Diisopropyl-2,5-piperazinedione; Cyclo(L-Val-L-Val); L-Valyl-valine anhydride; 2,5-Piperazinedione, 3,6-bis(1-methylethyl)-; SCHEMBL6439632; DTXSID00971680; 3,6-Diisopropylpiperazin-2,5-dione; 3,6-diisopropylpiperazine-2,5-dione; AKOS006281827; 3,6-diisopropylpipera-zine-2,5-dione; 3,6-Diisopropyl-2,5-piperazinedione #; (l,l)-cis-3,6-Diisopropylpiperazine-2,5-dione; 3,6-Di(propan-2-yl)-3,6-dihydropyrazine-2,5-diol; 2,5 Piperazinedione, 3,6-bis(1-methylethyl)-, (35)-trans-
CAS 5625-44-5
PubChem CID 519728
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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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NPs Physi-Chem Properties

Molecular Weight: 198.26 ALogp: 1.4
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 58.2 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.685

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.856 MDCK Permeability: 0.00000673
Pgp-inhibitor: 0 Pgp-substrate: 0.37
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.082
30% Bioavailability (F30%): 0.063

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.932 Plasma Protein Binding (PPB): 41.67%
Volume Distribution (VD): 0.786 Fu: 52.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.084
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.714
CYP2C9-inhibitor: 0.026 CYP2C9-substrate: 0.087
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.128
CYP3A4-inhibitor: 0.045 CYP3A4-substrate: 0.268

ADMET: Excretion

Clearance (CL): 4.907 Half-life (T1/2): 0.728

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.308
Drug-inuced Liver Injury (DILI): 0.24 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.155 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.039 Carcinogencity: 0.035
Eye Corrosion: 0.004 Eye Irritation: 0.018
Respiratory Toxicity: 0.092
*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.