NPs Basic Information
|
Name |
peperophthalene
|
| Molecular Formula | C13H14O3 | |
| IUPAC Name* |
4,8-dimethoxy-6-methylnaphthalen-2-ol
|
|
| SMILES |
COc1cc(O)cc2c(OC)cc(C)cc12
|
|
| InChI |
InChI=1S/C13H14O3/c1-8-4-10-11(12(5-8)15-2)6-9(14)7-13(10)16-3/h4-7,14H,1-3H3
|
|
| InChIKey |
WNGCAYZFLQFNHC-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: | 218.25 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.835 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.689 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.964 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.705 |
| 30% Bioavailability (F30%): | 0.127 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.13 | Plasma Protein Binding (PPB): | 92.56% |
| Volume Distribution (VD): | 0.684 | Fu: | 6.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.981 | CYP1A2-substrate: | 0.949 |
| CYP2C19-inhibitor: | 0.469 | CYP2C19-substrate: | 0.833 |
| CYP2C9-inhibitor: | 0.144 | CYP2C9-substrate: | 0.91 |
| CYP2D6-inhibitor: | 0.731 | CYP2D6-substrate: | 0.932 |
| CYP3A4-inhibitor: | 0.371 | CYP3A4-substrate: | 0.291 |
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ADMET: Excretion
| Clearance (CL): | 12.511 | Half-life (T1/2): | 0.757 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.14 |
| Drug-inuced Liver Injury (DILI): | 0.842 | AMES Toxicity: | 0.355 |
| Rat Oral Acute Toxicity: | 0.099 | Maximum Recommended Daily Dose: | 0.902 |
| Skin Sensitization: | 0.915 | Carcinogencity: | 0.102 |
| Eye Corrosion: | 0.192 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.802 |
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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 | ||
| ENC005123 |  |
0.508 | D06GCK |  |
0.329 | ||
| ENC006012 |  |
0.500 | D0AO5H |  |
0.308 | ||
| ENC002683 |  |
0.500 | D0NJ3V |  |
0.307 | ||
| ENC002468 |  |
0.480 | D01SAT |  |
0.307 | ||
| ENC005978 |  |
0.480 | D06QKV |  |
0.303 | ||
| ENC006015 |  |
0.462 | D0Q9ON |  |
0.298 | ||
| ENC002381 |  |
0.462 | D09GYT |  |
0.292 | ||
| ENC000501 |  |
0.451 | D07MGA |  |
0.280 | ||
| ENC001490 |  |
0.442 | D0Y7TS |  |
0.280 | ||
| ENC006013 |  |
0.437 | D0D4HN |  |
0.277 | ||