NPs Basic Information
|
Name |
Alterindazolin A
|
| Molecular Formula | C23H16N2O2 | |
| IUPAC Name* |
4-(2-phenylbenzo[e]indazol-1-yl)oxyphenol
|
|
| SMILES |
Oc1ccc(Oc2c3c(ccc4ccccc43)nn2-c2ccccc2)cc1
|
|
| InChI |
InChI=1S/C23H16N2O2/c26-18-11-13-19(14-12-18)27-23-22-20-9-5-4-6-16(20)10-15-21(22)24-25(23)17-7-2-1-3-8-17/h1-15,26H
|
|
| InChIKey |
SLVOHNIZJRYJMM-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: | 352.39 | ALogp: | 5.7 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 47.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.445 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.016 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.034 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.414 |
| 30% Bioavailability (F30%): | 0.308 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.078 | Plasma Protein Binding (PPB): | 97.77% |
| Volume Distribution (VD): | 0.895 | Fu: | 0.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.951 | CYP1A2-substrate: | 0.094 |
| CYP2C19-inhibitor: | 0.944 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.819 | CYP2C9-substrate: | 0.961 |
| CYP2D6-inhibitor: | 0.189 | CYP2D6-substrate: | 0.763 |
| CYP3A4-inhibitor: | 0.453 | CYP3A4-substrate: | 0.536 |
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ADMET: Excretion
| Clearance (CL): | 6.226 | Half-life (T1/2): | 0.129 |
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ADMET: Toxicity
| hERG Blockers: | 0.08 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.965 | AMES Toxicity: | 0.753 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.348 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.803 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.481 |
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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 | ||
| ENC001018 |  |
0.444 | D0Q5UQ |  |
0.379 | ||
| ENC000891 |  |
0.393 | D0H6TP |  |
0.378 | ||
| ENC003516 |  |
0.337 | D0U3ED |  |
0.359 | ||
| ENC000894 |  |
0.333 | D0B1FE |  |
0.351 | ||
| ENC002858 |  |
0.333 | D0H5LK |  |
0.349 | ||
| ENC001521 |  |
0.333 | D02CTS |  |
0.347 | ||
| ENC005037 |  |
0.325 | D0AA2D |  |
0.345 | ||
| ENC000732 |  |
0.323 | D01VMO |  |
0.345 | ||
| ENC004520 |  |
0.321 | D00HPK |  |
0.343 | ||
| ENC004521 |  |
0.321 | D04VKS |  |
0.336 | ||