NPs Basic Information
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Name |
6-(3-Methylbuta-1,3-dien-1-yl)-1H-indole-3-carboxylic acid
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| Molecular Formula | C14H13NO2 | |
| IUPAC Name* |
6-(3-methylbuta-1,3-dienyl)-1H-indole-3-carboxylic acid
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| SMILES |
CC(=C)C=CC1=CC2=C(C=C1)C(=CN2)C(=O)O
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| InChI |
InChI=1S/C14H13NO2/c1-9(2)3-4-10-5-6-11-12(14(16)17)8-15-13(11)7-10/h3-8,15H,1H2,2H3,(H,16,17)
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| InChIKey |
DGRQZYNJXNNHBY-UHFFFAOYSA-N
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| Synonyms |
403646-00-4; 6-(3-Methylbuta-1,3-dien-1-yl)-1H-indole-3-carboxylic acid; 6-(3-methylbuta-1,3-dienyl)-1H-indole-3-carboxylic acid; DTXSID80785848; 6-isoprenylindole-3-carboxylic acid
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| CAS | 403646-00-4 | |
| PubChem CID | 71362212 | |
| 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: | 4.0 |
| 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: | -4.951 | MDCK Permeability: | 0.00001260 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.015 |
| 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): | 0.464 | Plasma Protein Binding (PPB): | 93.38% |
| Volume Distribution (VD): | 0.697 | Fu: | 3.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.454 | CYP1A2-substrate: | 0.118 |
| CYP2C19-inhibitor: | 0.126 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.232 | CYP2C9-substrate: | 0.243 |
| CYP2D6-inhibitor: | 0.048 | CYP2D6-substrate: | 0.187 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.099 |
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ADMET: Excretion
| Clearance (CL): | 2.163 | Half-life (T1/2): | 0.892 |
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ADMET: Toxicity
| hERG Blockers: | 0.187 | Human Hepatotoxicity (H-HT): | 0.548 |
| Drug-inuced Liver Injury (DILI): | 0.941 | AMES Toxicity: | 0.099 |
| Rat Oral Acute Toxicity: | 0.955 | Maximum Recommended Daily Dose: | 0.848 |
| Skin Sensitization: | 0.926 | Carcinogencity: | 0.331 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.697 |
| Respiratory Toxicity: | 0.929 |
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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 | ||
| ENC003358 |  |
0.621 | D0V9EN |  |
0.367 | ||
| ENC005757 |  |
0.473 | D0E6OC |  |
0.341 | ||
| ENC001101 |  |
0.371 | D0GY5Z |  |
0.302 | ||
| ENC001440 |  |
0.367 | D0AN7B |  |
0.301 | ||
| ENC000999 |  |
0.355 | D01ZJK |  |
0.300 | ||
| ENC001345 |  |
0.355 | D05EJG |  |
0.290 | ||
| ENC004871 |  |
0.353 | D0C4YC |  |
0.288 | ||
| ENC001441 |  |
0.339 | D01WJL |  |
0.288 | ||
| ENC001420 |  |
0.333 | D07HBX |  |
0.276 | ||
| ENC006146 |  |
0.330 | D07JGT |  |
0.274 | ||