NPs Basic Information
|
Name |
Penicibenzoxepinol
|
| Molecular Formula | C10H10O2 | |
| IUPAC Name* |
1,3-dihydro-2-benzoxepin-9-ol
|
|
| SMILES |
C1C=CC2=C(CO1)C(=CC=C2)O
|
|
| InChI |
InChI=1S/C10H10O2/c11-10-5-1-3-8-4-2-6-12-7-9(8)10/h1-5,11H,6-7H2
|
|
| InChIKey |
LTOWGKVKEKOJKP-UHFFFAOYSA-N
|
|
| Synonyms |
Penicibenzoxepinol
|
|
| CAS | NA | |
| PubChem CID | 101883288 | |
| 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: | 1.6 |
| 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: | -4.575 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.034 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.414 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.426 | Plasma Protein Binding (PPB): | 87.70% |
| Volume Distribution (VD): | 1.105 | Fu: | 13.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.711 | CYP1A2-substrate: | 0.689 |
| CYP2C19-inhibitor: | 0.258 | CYP2C19-substrate: | 0.445 |
| CYP2C9-inhibitor: | 0.131 | CYP2C9-substrate: | 0.674 |
| CYP2D6-inhibitor: | 0.211 | CYP2D6-substrate: | 0.889 |
| CYP3A4-inhibitor: | 0.136 | CYP3A4-substrate: | 0.237 |
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ADMET: Excretion
| Clearance (CL): | 9.729 | Half-life (T1/2): | 0.909 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.219 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.498 |
| Rat Oral Acute Toxicity: | 0.926 | Maximum Recommended Daily Dose: | 0.079 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.652 |
| Eye Corrosion: | 0.15 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.602 |
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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 | ||
| ENC002244 |  |
0.404 | D07TGY |  |
0.344 | ||
| ENC002236 |  |
0.375 | D07HBX |  |
0.265 | ||
| ENC004406 |  |
0.353 | D09OQV |  |
0.253 | ||
| ENC005294 |  |
0.353 | D0H6QU |  |
0.227 | ||
| ENC004569 |  |
0.345 | D05VGL |  |
0.222 | ||
| ENC004563 |  |
0.328 | D0F5ZM |  |
0.222 | ||
| ENC004303 |  |
0.311 | D0S5LH |  |
0.218 | ||
| ENC000404 |  |
0.311 | D04EYC |  |
0.218 | ||
| ENC000060 |  |
0.311 | D0O6IU |  |
0.214 | ||
| ENC001418 |  |
0.308 | D03UOT |  |
0.213 | ||