NPs Basic Information
|
Name |
2-(2-methyl-3-en-2-yl)-1H-indole-3-carbaldehyde
|
| Molecular Formula | C14H15NO | |
| IUPAC Name* |
2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde
|
|
| SMILES |
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C=O
|
|
| InChI |
InChI=1S/C14H15NO/c1-4-14(2,3)13-11(9-16)10-7-5-6-8-12(10)15-13/h4-9,15H,1H2,2-3H3
|
|
| InChIKey |
FPXONGYDHZXWFC-UHFFFAOYSA-N
|
|
| Synonyms |
2-(2-methyl-3-en-2-yl)-1H-indole-3-carbaldehyde
|
|
| CAS | NA | |
| PubChem CID | 12270044 | |
| 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: | 3.5 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 32.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.602 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.747 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.804 | Plasma Protein Binding (PPB): | 91.23% |
| Volume Distribution (VD): | 1.294 | Fu: | 3.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.978 | CYP1A2-substrate: | 0.859 |
| CYP2C19-inhibitor: | 0.839 | CYP2C19-substrate: | 0.553 |
| CYP2C9-inhibitor: | 0.346 | CYP2C9-substrate: | 0.917 |
| CYP2D6-inhibitor: | 0.773 | CYP2D6-substrate: | 0.876 |
| CYP3A4-inhibitor: | 0.776 | CYP3A4-substrate: | 0.285 |
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ADMET: Excretion
| Clearance (CL): | 1.644 | Half-life (T1/2): | 0.237 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.169 | AMES Toxicity: | 0.288 |
| Rat Oral Acute Toxicity: | 0.88 | Maximum Recommended Daily Dose: | 0.407 |
| Skin Sensitization: | 0.758 | Carcinogencity: | 0.269 |
| Eye Corrosion: | 0.861 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.983 |
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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 | ||
| ENC001957 |  |
0.571 | D05EJG |  |
0.284 | ||
| ENC002446 |  |
0.571 | D0U0RZ |  |
0.276 | ||
| ENC005569 |  |
0.571 | D0H5MB |  |
0.268 | ||
| ENC002717 |  |
0.556 | D01PZD |  |
0.267 | ||
| ENC002895 |  |
0.548 | D0E3SH |  |
0.266 | ||
| ENC002899 |  |
0.541 | D08QCJ |  |
0.265 | ||
| ENC002459 |  |
0.533 | D0G1OZ |  |
0.262 | ||
| ENC002925 |  |
0.519 | D01AYJ |  |
0.262 | ||
| ENC004932 |  |
0.519 | D0W7WC |  |
0.258 | ||
| ENC002939 |  |
0.519 | D01JGV |  |
0.253 | ||