Natural Product: ENC001344

NPs Basic Information

Download MOL File
Name
3,5-Dimethylindolizine
Molecular Formula C10H11N
IUPAC Name*
3,5-dimethylindolizine
SMILES
CC1=CC=CC2=CC=C(N12)C
InChI
InChI=1S/C10H11N/c1-8-4-3-5-10-7-6-9(2)11(8)10/h3-7H,1-2H3
InChIKey
HEXONZNIDPVUSU-UHFFFAOYSA-N
Synonyms
3,5-Dimethylindolizine; 1761-13-3; Indolizine, 3,5-dimethyl-; 3,5-Dimethylindolizine #; SCHEMBL7169839
CAS NA
PubChem CID 589037
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrrolopyridines
        • Subclass: Indolizines
          • Direct Parent: Indolizines

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: 145.2 ALogp: 3.3
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 4.4 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.774 MDCK Permeability: 0.00002950
Pgp-inhibitor: 0.001 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.976 Plasma Protein Binding (PPB): 82.13%
Volume Distribution (VD): 0.569 Fu: 10.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.974 CYP1A2-substrate: 0.948
CYP2C19-inhibitor: 0.881 CYP2C19-substrate: 0.816
CYP2C9-inhibitor: 0.419 CYP2C9-substrate: 0.385
CYP2D6-inhibitor: 0.73 CYP2D6-substrate: 0.912
CYP3A4-inhibitor: 0.254 CYP3A4-substrate: 0.621

ADMET: Excretion

Clearance (CL): 7.57 Half-life (T1/2): 0.794

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.113
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.04 Maximum Recommended Daily Dose: 0.322
Skin Sensitization: 0.158 Carcinogencity: 0.911
Eye Corrosion: 0.042 Eye Irritation: 0.969
Respiratory Toxicity: 0.229
*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.