Natural Product: ENC001388

NPs Basic Information

Download MOL File
Name
2-Methyl-7-phenyl-1H-indole
Molecular Formula C15H13N
IUPAC Name*
2-methyl-7-phenyl-1H-indole
SMILES
CC1=CC2=C(N1)C(=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C15H13N/c1-11-10-13-8-5-9-14(15(13)16-11)12-6-3-2-4-7-12/h2-10,16H,1H3
InChIKey
NZAAIMVQAOYHBU-UHFFFAOYSA-N
Synonyms
2-Methyl-7-phenylindole; 2-Methyl-7-phenyl-1H-indole; SCHEMBL11719410; 2-Methyl-7-phenyl-1H-indole #; Q63398204
CAS NA
PubChem CID 610181
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indoles
          • Direct Parent: Indoles

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: 207.27 ALogp: 4.1
HBD: 1 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 15.8 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.593

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.785 MDCK Permeability: 0.00001510
Pgp-inhibitor: 0.02 Pgp-substrate: 0.066
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.97
30% Bioavailability (F30%): 0.699

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.503 Plasma Protein Binding (PPB): 97.50%
Volume Distribution (VD): 0.889 Fu: 2.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.99 CYP1A2-substrate: 0.83
CYP2C19-inhibitor: 0.815 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.665 CYP2C9-substrate: 0.498
CYP2D6-inhibitor: 0.915 CYP2D6-substrate: 0.844
CYP3A4-inhibitor: 0.635 CYP3A4-substrate: 0.295

ADMET: Excretion

Clearance (CL): 6.335 Half-life (T1/2): 0.343

ADMET: Toxicity

hERG Blockers: 0.054 Human Hepatotoxicity (H-HT): 0.211
Drug-inuced Liver Injury (DILI): 0.605 AMES Toxicity: 0.804
Rat Oral Acute Toxicity: 0.072 Maximum Recommended Daily Dose: 0.857
Skin Sensitization: 0.472 Carcinogencity: 0.697
Eye Corrosion: 0.016 Eye Irritation: 0.893
Respiratory Toxicity: 0.925
*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.