Natural Product: ENC001042

NPs Basic Information

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Name
Pyrazino[1,2-a]indole-1,4-dione, 2,3-dihydro-2-methyl-3-methylene-
Molecular Formula C13H10N2O2
IUPAC Name*
2-methyl-3-methylidenepyrazino[1,2-a]indole-1,4-dione
SMILES
CN1C(=C)C(=O)N2C3=CC=CC=C3C=C2C1=O
InChI
InChI=1S/C13H10N2O2/c1-8-12(16)15-10-6-4-3-5-9(10)7-11(15)13(17)14(8)2/h3-7H,1H2,2H3
InChIKey
SYXZMNNRTIHJKB-UHFFFAOYSA-N
Synonyms
19079-11-9; NSC175900; Pyrazino[1,2-a]indole-1,4-dione, 2,3-dihydro-2-methyl-3-methylene-; 2-methyl-3-methylidenepyrazino[1,2-a]indole-1,4-dione; DTXSID90306366; NSC-175900; Pyrazino[1,4-dione, 2,3-dihydro-2-methyl-3-methylene-; 2,3-Dihydro-2-methyl-3-methylenepyrazino[1,2-a]indole-1,4-dione; 1,2,3,4-tetrahydro-2-methyl-3-methylene-1,4-dioxopyrazino[1,2-a]indole; 2-Methyl-3-methylene-2,3-dihydropyrazino[1,2-a]indole-1,4-dione #
CAS 19079-11-9
PubChem CID 300706
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrrolopyrazines
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Pyrrolopyrazines

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: 226.23 ALogp: 2.1
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 42.3 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.565

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.086 MDCK Permeability: 0.00002660
Pgp-inhibitor: 0.003 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.938 Plasma Protein Binding (PPB): 81.43%
Volume Distribution (VD): 0.985 Fu: 9.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.978 CYP1A2-substrate: 0.341
CYP2C19-inhibitor: 0.336 CYP2C19-substrate: 0.587
CYP2C9-inhibitor: 0.205 CYP2C9-substrate: 0.161
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.298
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.302

ADMET: Excretion

Clearance (CL): 6.473 Half-life (T1/2): 0.673

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.084
Drug-inuced Liver Injury (DILI): 0.09 AMES Toxicity: 0.911
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.9
Skin Sensitization: 0.124 Carcinogencity: 0.97
Eye Corrosion: 0.003 Eye Irritation: 0.522
Respiratory Toxicity: 0.163
*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.