Natural Product: ENC004270

NPs Basic Information

Download MOL File
Name
Strepimidazole E
Molecular Formula C10H17N3O
IUPAC Name*
1-(2-amino-1H-imidazol-5-yl)heptan-1-one
SMILES
CCCCCCC(=O)C1=CN=C(N1)N
InChI
InChI=1S/C10H17N3O/c1-2-3-4-5-6-9(14)8-7-12-10(11)13-8/h7H,2-6H2,1H3,(H3,11,12,13)
InChIKey
DYJRNEPQXMWVFY-UHFFFAOYSA-N
Synonyms
Strepimidazole E
CAS NA
PubChem CID 156580780
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Aryl alkyl ketones

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: 195.26 ALogp: 2.2
HBD: 2 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 71.8 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.541

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.004 MDCK Permeability: 0.00001300
Pgp-inhibitor: 0.004 Pgp-substrate: 0.969
Human Intestinal Absorption (HIA): 0.029 20% Bioavailability (F20%): 0.423
30% Bioavailability (F30%): 0.022

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.94 Plasma Protein Binding (PPB): 49.70%
Volume Distribution (VD): 0.815 Fu: 59.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.093 CYP1A2-substrate: 0.942
CYP2C19-inhibitor: 0.213 CYP2C19-substrate: 0.042
CYP2C9-inhibitor: 0.064 CYP2C9-substrate: 0.015
CYP2D6-inhibitor: 0.097 CYP2D6-substrate: 0.074
CYP3A4-inhibitor: 0.032 CYP3A4-substrate: 0.236

ADMET: Excretion

Clearance (CL): 6.971 Half-life (T1/2): 0.916

ADMET: Toxicity

hERG Blockers: 0.151 Human Hepatotoxicity (H-HT): 0.983
Drug-inuced Liver Injury (DILI): 0.876 AMES Toxicity: 0.084
Rat Oral Acute Toxicity: 0.803 Maximum Recommended Daily Dose: 0.87
Skin Sensitization: 0.767 Carcinogencity: 0.918
Eye Corrosion: 0.003 Eye Irritation: 0.25
Respiratory Toxicity: 0.957
*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.