NPs Basic Information
|
Name |
7-Isoprenylindole-3-carboxylic acid
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| Molecular Formula | C14H13NO2 | |
| IUPAC Name* |
7-(3-methylbuta-1,3-dienyl)-1H-indole-3-carboxylic acid
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|
| SMILES |
CC(=C)C=CC1=C2C(=CC=C1)C(=CN2)C(=O)O
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|
| InChI |
InChI=1S/C14H13NO2/c1-9(2)6-7-10-4-3-5-11-12(14(16)17)8-15-13(10)11/h3-8,15H,1H2,2H3,(H,16,17)
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|
| InChIKey |
BSWNMFJNJWKJJF-UHFFFAOYSA-N
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|
| Synonyms |
7-isoprenylindole-3-carboxylic acid
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|
| CAS | NA | |
| PubChem CID | 129830957 | |
| 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: | 227.26 | ALogp: | 3.6 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.772 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.928 | MDCK Permeability: | 0.00001340 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.467 | Plasma Protein Binding (PPB): | 92.15% |
| Volume Distribution (VD): | 0.696 | Fu: | 3.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.408 | CYP1A2-substrate: | 0.547 |
| CYP2C19-inhibitor: | 0.144 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.572 | CYP2C9-substrate: | 0.486 |
| CYP2D6-inhibitor: | 0.266 | CYP2D6-substrate: | 0.278 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.136 |
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ADMET: Excretion
| Clearance (CL): | 2.167 | Half-life (T1/2): | 0.894 |
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ADMET: Toxicity
| hERG Blockers: | 0.104 | Human Hepatotoxicity (H-HT): | 0.882 |
| Drug-inuced Liver Injury (DILI): | 0.969 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.975 | Maximum Recommended Daily Dose: | 0.718 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.215 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.849 |
| Respiratory Toxicity: | 0.965 |
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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 | ||
| ENC002914 |  |
0.621 | D0GY5Z |  |
0.323 | ||
| ENC005757 |  |
0.446 | D07HBX |  |
0.298 | ||
| ENC001547 |  |
0.356 | D05EJG |  |
0.290 | ||
| ENC006005 |  |
0.346 | D0E6OC |  |
0.281 | ||
| ENC001774 |  |
0.343 | D01ZJK |  |
0.279 | ||
| ENC000999 |  |
0.333 | D09SOA |  |
0.276 | ||
| ENC001345 |  |
0.333 | D05FTJ |  |
0.276 | ||
| ENC000118 |  |
0.333 | D0C4YC |  |
0.267 | ||
| ENC004871 |  |
0.333 | D01WJL |  |
0.267 | ||
| ENC001448 |  |
0.323 | D0V9EN |  |
0.262 | ||