NPs Basic Information
|
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: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.976 | Plasma Protein Binding (PPB): | 82.13% |
| Volume Distribution (VD): | 0.569 | Fu: | 10.48% |
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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 |
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ADMET: Excretion
| Clearance (CL): | 7.57 | Half-life (T1/2): | 0.794 |
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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 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000239 |  |
0.359 | D02WCI |  |
0.291 | ||
| ENC000233 |  |
0.359 | D05FTJ |  |
0.286 | ||
| ENC000364 |  |
0.341 | D0U3DU |  |
0.281 | ||
| ENC000167 |  |
0.340 | D0X0RI |  |
0.269 | ||
| ENC000392 |  |
0.327 | D06DLI |  |
0.259 | ||
| ENC000240 |  |
0.325 | D01PJR |  |
0.259 | ||
| ENC000179 |  |
0.325 | D03WEX |  |
0.243 | ||
| ENC001334 |  |
0.318 | D06IXT |  |
0.242 | ||
| ENC000169 |  |
0.313 | D08EOD |  |
0.241 | ||
| ENC000413 |  |
0.302 | D03GET |  |
0.241 | ||