NPs Basic Information
|
Name |
Indole-(R)-3-lactic acid
|
| Molecular Formula | C11H11NO3 | |
| IUPAC Name* |
2-hydroxy-3-(1H-indol-3-yl)propanoicacid
|
|
| SMILES |
O=C(O)C(O)Cc1c[nH]c2ccccc12
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|
| InChI |
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1
|
|
| InChIKey |
XGILAAMKEQUXLS-SNVBAGLBSA-N
|
|
| Synonyms |
NA
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|
| 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: | 205.21 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 73.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.712 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.742 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.816 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.23 |
| 30% Bioavailability (F30%): | 0.023 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.295 | Plasma Protein Binding (PPB): | 58.60% |
| Volume Distribution (VD): | 0.937 | Fu: | 43.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.077 | CYP1A2-substrate: | 0.175 |
| CYP2C19-inhibitor: | 0.105 | CYP2C19-substrate: | 0.313 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.921 |
| CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.511 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.188 |
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ADMET: Excretion
| Clearance (CL): | 4.163 | Half-life (T1/2): | 0.956 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.197 |
| Drug-inuced Liver Injury (DILI): | 0.927 | AMES Toxicity: | 0.624 |
| Rat Oral Acute Toxicity: | 0.703 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.883 | Carcinogencity: | 0.14 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.798 |
| Respiratory Toxicity: | 0.585 |
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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 | ||
| ENC000140 |  |
0.750 | D05EJG |  |
0.750 | ||
| ENC000043 |  |
0.681 | D0R1CR |  |
0.389 | ||
| ENC005757 |  |
0.583 | D07HBX |  |
0.353 | ||
| ENC000042 |  |
0.571 | D0K0KH |  |
0.338 | ||
| ENC000363 |  |
0.571 | D0AN7B |  |
0.324 | ||
| ENC006094 |  |
0.559 | D0F5ZM |  |
0.313 | ||
| ENC000999 |  |
0.549 | D0BV3J |  |
0.306 | ||
| ENC005609 |  |
0.545 | D01CRB |  |
0.305 | ||
| ENC005018 |  |
0.545 | D01ZJK |  |
0.304 | ||
| ENC000694 |  |
0.545 | D00YLW |  |
0.302 | ||