NPs Basic Information
|
Name |
5-(hydroxymethyl)-3,4-dihydro-1H-2-benzopyran-1-one
|
| Molecular Formula | C10H10O3 | |
| IUPAC Name* |
5-(hydroxymethyl)-3,4-dihydroisochromen-1-one
|
|
| SMILES |
O=C1OCCc2c(CO)cccc21
|
|
| InChI |
InChI=1S/C10H10O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,11H,4-6H2
|
|
| InChIKey |
DNNSYXUCMMUSNY-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: |
|
|
|---|
——————————————————————————————————————————
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: | 178.19 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.659 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.376 | MDCK Permeability: | 0.00002520 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.041 |
| 30% Bioavailability (F30%): | 0.772 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.626 | Plasma Protein Binding (PPB): | 56.36% |
| Volume Distribution (VD): | 1.487 | Fu: | 33.79% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.854 | CYP1A2-substrate: | 0.222 |
| CYP2C19-inhibitor: | 0.351 | CYP2C19-substrate: | 0.099 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.651 |
| CYP2D6-inhibitor: | 0.124 | CYP2D6-substrate: | 0.807 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.234 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.581 | Half-life (T1/2): | 0.909 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.173 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.379 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.056 |
——————————————————————————————————————————
*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 |  |
0.511 | D0N1WU |  |
0.315 | ||
| ENC001057 |  |
0.396 | D0Q5MQ |  |
0.309 | ||
| ENC002310 |  |
0.368 | D00IUG |  |
0.284 | ||
| ENC005720 |  |
0.352 | D0Q5NX |  |
0.268 | ||
| ENC002432 |  |
0.352 | D0U0KW |  |
0.260 | ||
| ENC002236 |  |
0.333 | D0Z8AA |  |
0.256 | ||
| ENC005721 |  |
0.333 | D03GCJ |  |
0.250 | ||
| ENC006142 |  |
0.315 | D0R9EQ |  |
0.247 | ||
| ENC004791 |  |
0.304 | D0A3ZU |  |
0.243 | ||
| ENC002082 |  |
0.304 | D03GET |  |
0.237 | ||