NPs Basic Information
|
Name |
Indole-2-one, 2,3-dihydro-N-hydroxy-4-methoxy-3,3-dimethyl-
|
| Molecular Formula | C11H13NO3 | |
| IUPAC Name* |
1-hydroxy-4-methoxy-3,3-dimethylindol-2-one
|
|
| SMILES |
CC1(C2=C(C=CC=C2OC)N(C1=O)O)C
|
|
| InChI |
InChI=1S/C11H13NO3/c1-11(2)9-7(12(14)10(11)13)5-4-6-8(9)15-3/h4-6,14H,1-3H3
|
|
| InChIKey |
XIPRPPBZUGJWRR-UHFFFAOYSA-N
|
|
| Synonyms |
Indole-2-one, 2,3-dihydro-N-hydroxy-4-methoxy-3,3-dimethyl-; 1-Hydroxy-4-methoxy-3,3-dimethyl-1,3-dihydro-2H-indol-2-one #
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|
| CAS | NA | |
| PubChem CID | 610113 | |
| 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: | 207.23 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.719 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.569 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.057 | Pgp-substrate: | 0.561 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 11.51% |
| Volume Distribution (VD): | 0.89 | Fu: | 56.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.728 | CYP1A2-substrate: | 0.916 |
| CYP2C19-inhibitor: | 0.238 | CYP2C19-substrate: | 0.933 |
| CYP2C9-inhibitor: | 0.287 | CYP2C9-substrate: | 0.832 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.458 |
| CYP3A4-inhibitor: | 0.081 | CYP3A4-substrate: | 0.896 |
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ADMET: Excretion
| Clearance (CL): | 6.496 | Half-life (T1/2): | 0.356 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.283 |
| Drug-inuced Liver Injury (DILI): | 0.67 | AMES Toxicity: | 0.562 |
| Rat Oral Acute Toxicity: | 0.204 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.564 | Carcinogencity: | 0.55 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.081 |
| Respiratory Toxicity: | 0.367 |
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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 | ||
| ENC000168 |  |
0.373 | D06TQZ |  |
0.325 | ||
| ENC002213 |  |
0.364 | D0E9CD |  |
0.296 | ||
| ENC002342 |  |
0.362 | D08CCE |  |
0.282 | ||
| ENC005721 |  |
0.362 | D09GYT |  |
0.270 | ||
| ENC004821 |  |
0.362 | D08EOD |  |
0.266 | ||
| ENC002458 |  |
0.362 | D00IUG |  |
0.256 | ||
| ENC005942 |  |
0.362 | D03GCJ |  |
0.256 | ||
| ENC005578 |  |
0.362 | D0K0VO |  |
0.253 | ||
| ENC001451 |  |
0.362 | D0R9VR |  |
0.250 | ||
| ENC005042 |  |
0.361 | D03SKD |  |
0.250 | ||