NPs Basic Information
|
Name |
2-(2,2-dimethylcyclopropyl)-1H-indole-3-carbaldehyde
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| Molecular Formula | C14H15NO | |
| IUPAC Name* |
2-[(1S)-2,2-dimethylcyclopropyl]-1H-indole-3-carbaldehyde
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|
| SMILES |
CC1(C[C@@H]1C2=C(C3=CC=CC=C3N2)C=O)C
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|
| InChI |
InChI=1S/C14H15NO/c1-14(2)7-11(14)13-10(8-16)9-5-3-4-6-12(9)15-13/h3-6,8,11,15H,7H2,1-2H3/t11-/m1/s1
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|
| InChIKey |
ZQLVSTSSSSJZFX-LLVKDONJSA-N
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|
| Synonyms |
2-(2,2-dimethylcyclopropyl)-1H-indole-3-carbaldehyde
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|
| CAS | NA | |
| PubChem CID | 139590834 | |
| 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: | 213.27 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 32.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.744 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.657 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.894 | Plasma Protein Binding (PPB): | 89.93% |
| Volume Distribution (VD): | 1.588 | Fu: | 5.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.944 | CYP1A2-substrate: | 0.638 |
| CYP2C19-inhibitor: | 0.743 | CYP2C19-substrate: | 0.604 |
| CYP2C9-inhibitor: | 0.614 | CYP2C9-substrate: | 0.897 |
| CYP2D6-inhibitor: | 0.415 | CYP2D6-substrate: | 0.783 |
| CYP3A4-inhibitor: | 0.218 | CYP3A4-substrate: | 0.424 |
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ADMET: Excretion
| Clearance (CL): | 2.826 | Half-life (T1/2): | 0.188 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.166 |
| Drug-inuced Liver Injury (DILI): | 0.245 | AMES Toxicity: | 0.349 |
| Rat Oral Acute Toxicity: | 0.819 | Maximum Recommended Daily Dose: | 0.957 |
| Skin Sensitization: | 0.243 | Carcinogencity: | 0.864 |
| Eye Corrosion: | 0.126 | Eye Irritation: | 0.888 |
| Respiratory Toxicity: | 0.978 |
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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 | ||
| ENC002214 |  |
0.517 | D01JGV |  |
0.308 | ||
| ENC000341 |  |
0.407 | D0U7GP |  |
0.308 | ||
| ENC002980 |  |
0.371 | D0H4JM |  |
0.293 | ||
| ENC004694 |  |
0.371 | D08EOD |  |
0.288 | ||
| ENC004695 |  |
0.371 | D05EJG |  |
0.284 | ||
| ENC000042 |  |
0.362 | D05MQK |  |
0.267 | ||
| ENC002717 |  |
0.349 | D01PZD |  |
0.267 | ||
| ENC005053 |  |
0.343 | D0K0KH |  |
0.265 | ||
| ENC001957 |  |
0.341 | D08QCJ |  |
0.265 | ||
| ENC005569 |  |
0.341 | D06BYV |  |
0.258 | ||