NPs Basic Information
|
Name |
Alternapyran
|
| Molecular Formula | C10H10O2 | |
| IUPAC Name* |
(2R)-2-methyl-2H-chromen-5-ol
|
|
| SMILES |
C[C@@H]1C=CC2=C(C=CC=C2O1)O
|
|
| InChI |
InChI=1S/C10H10O2/c1-7-5-6-8-9(11)3-2-4-10(8)12-7/h2-7,11H,1H3/t7-/m1/s1
|
|
| InChIKey |
WIGJQNWKGGDQDH-SSDOTTSWSA-N
|
|
| Synonyms |
Alternapyran
|
|
| CAS | NA | |
| PubChem CID | 156582528 | |
| 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: | 162.18 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.57 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.398 | Plasma Protein Binding (PPB): | 96.05% |
| Volume Distribution (VD): | 1.505 | Fu: | 4.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.955 | CYP1A2-substrate: | 0.638 |
| CYP2C19-inhibitor: | 0.484 | CYP2C19-substrate: | 0.733 |
| CYP2C9-inhibitor: | 0.172 | CYP2C9-substrate: | 0.908 |
| CYP2D6-inhibitor: | 0.661 | CYP2D6-substrate: | 0.891 |
| CYP3A4-inhibitor: | 0.382 | CYP3A4-substrate: | 0.3 |
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ADMET: Excretion
| Clearance (CL): | 11.064 | Half-life (T1/2): | 0.617 |
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ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.663 |
| Drug-inuced Liver Injury (DILI): | 0.639 | AMES Toxicity: | 0.858 |
| Rat Oral Acute Toxicity: | 0.799 | Maximum Recommended Daily Dose: | 0.837 |
| Skin Sensitization: | 0.901 | Carcinogencity: | 0.874 |
| Eye Corrosion: | 0.16 | Eye Irritation: | 0.848 |
| Respiratory Toxicity: | 0.81 |
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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 | ||
| ENC005294 |  |
1.000 | D07HBX |  |
0.271 | ||
| ENC004013 |  |
0.489 | D0D5GG |  |
0.246 | ||
| ENC005856 |  |
0.429 | D0S5LH |  |
0.245 | ||
| ENC002975 |  |
0.429 | D04EYC |  |
0.245 | ||
| ENC003459 |  |
0.429 | D0O6IU |  |
0.241 | ||
| ENC004795 |  |
0.429 | D0A3HB |  |
0.236 | ||
| ENC002796 |  |
0.412 | D06GIP |  |
0.235 | ||
| ENC004316 |  |
0.412 | D07MGA |  |
0.234 | ||
| ENC002689 |  |
0.404 | D0E9CD |  |
0.231 | ||
| ENC005240 |  |
0.404 | D0H6QU |  |
0.230 | ||