Natural Product: ENC004892

NPs Basic Information

Download MOL File
Name
3-benzylidene-3,4-dihydro-4-methyl-lH-l,4-benzodiazepine-2,5-dione
Molecular Formula C17H14N2O2
IUPAC Name*
3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione
SMILES
CN1C(=O)c2ccccc2NC(=O)C1=Cc1ccccc1
InChI
InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11-
InChIKey
FYVKHLSOIIPVEH-PTNGSMBKSA-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: Organoheterocyclic compou
      • Class: Benzodiazepines
        • Subclass: 1,4-benzodiazepines
          • Direct Parent: 1,4-benzodiazepines

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: 278.31 ALogp: 2.8
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.811

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.635 MDCK Permeability: 0.00002400
Pgp-inhibitor: 0.98 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.502 Plasma Protein Binding (PPB): 90.85%
Volume Distribution (VD): 0.503 Fu: 7.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.908 CYP1A2-substrate: 0.87
CYP2C19-inhibitor: 0.684 CYP2C19-substrate: 0.6
CYP2C9-inhibitor: 0.741 CYP2C9-substrate: 0.906
CYP2D6-inhibitor: 0.054 CYP2D6-substrate: 0.656
CYP3A4-inhibitor: 0.489 CYP3A4-substrate: 0.543

ADMET: Excretion

Clearance (CL): 1.484 Half-life (T1/2): 0.47

ADMET: Toxicity

hERG Blockers: 0.172 Human Hepatotoxicity (H-HT): 0.298
Drug-inuced Liver Injury (DILI): 0.959 AMES Toxicity: 0.715
Rat Oral Acute Toxicity: 0.308 Maximum Recommended Daily Dose: 0.06
Skin Sensitization: 0.517 Carcinogencity: 0.63
Eye Corrosion: 0.003 Eye Irritation: 0.048
Respiratory Toxicity: 0.054
*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.