NPs Basic Information
|
Name |
indolyl-3-carboxylic acid
|
| Molecular Formula | C9H7NO2 | |
| IUPAC Name* |
1H-indole-3-carboxylicacid
|
|
| SMILES |
O=C(O)c1c[nH]c2ccccc12
|
|
| InChI |
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
|
|
| InChIKey |
KMAKOBLIOCQGJP-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 161.16 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.675 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.659 | MDCK Permeability: | 0.00000576 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.921 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.548 | Plasma Protein Binding (PPB): | 68.19% |
| Volume Distribution (VD): | 0.323 | Fu: | 26.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.264 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.094 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.122 | CYP2C9-substrate: | 0.394 |
| CYP2D6-inhibitor: | 0.051 | CYP2D6-substrate: | 0.163 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.076 |
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ADMET: Excretion
| Clearance (CL): | 3.567 | Half-life (T1/2): | 0.904 |
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ADMET: Toxicity
| hERG Blockers: | 0.065 | Human Hepatotoxicity (H-HT): | 0.463 |
| Drug-inuced Liver Injury (DILI): | 0.908 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.911 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.257 | Carcinogencity: | 0.086 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.746 |
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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 | ||
| ENC000999 |  |
0.732 | D05EJG |  |
0.583 | ||
| ENC001345 |  |
0.690 | D07HBX |  |
0.488 | ||
| ENC000043 |  |
0.651 | D0K0KH |  |
0.439 | ||
| ENC001448 |  |
0.622 | D0GY5Z |  |
0.408 | ||
| ENC004706 |  |
0.583 | D0F5ZM |  |
0.407 | ||
| ENC000140 |  |
0.583 | D0N3UL |  |
0.392 | ||
| ENC004871 |  |
0.580 | D00YLW |  |
0.387 | ||
| ENC000341 |  |
0.571 | D05FTJ |  |
0.355 | ||
| ENC000042 |  |
0.533 | D01ZJK |  |
0.354 | ||
| ENC000363 |  |
0.533 | D0W7WC |  |
0.349 | ||