NPs Basic Information
|
Name |
5-methanol-1,3-benzodioxolane
|
| Molecular Formula | C8H8O3 | |
| IUPAC Name* |
1,3-benzodioxol-5-ylmethanol
|
|
| SMILES |
OCc1ccc2c(c1)OCO2
|
|
| InChI |
InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2
|
|
| InChIKey |
BHUIUXNAPJIDOG-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: | 152.15 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.659 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.26 | MDCK Permeability: | 0.00002250 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.648 | Plasma Protein Binding (PPB): | 67.82% |
| Volume Distribution (VD): | 2.072 | Fu: | 23.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.99 | CYP1A2-substrate: | 0.452 |
| CYP2C19-inhibitor: | 0.659 | CYP2C19-substrate: | 0.561 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.729 |
| CYP2D6-inhibitor: | 0.956 | CYP2D6-substrate: | 0.897 |
| CYP3A4-inhibitor: | 0.713 | CYP3A4-substrate: | 0.325 |
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ADMET: Excretion
| Clearance (CL): | 11.799 | Half-life (T1/2): | 0.827 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.031 |
| Drug-inuced Liver Injury (DILI): | 0.162 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.545 | Carcinogencity: | 0.958 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.948 |
| Respiratory Toxicity: | 0.054 |
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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 | ||
| ENC001881 |  |
0.511 | D02XSA |  |
0.436 | ||
| ENC000812 |  |
0.358 | D02FCQ |  |
0.384 | ||
| ENC000003 |  |
0.357 | D07UXP |  |
0.308 | ||
| ENC000714 |  |
0.340 | D06GDY |  |
0.304 | ||
| ENC001426 |  |
0.324 | D05OIS |  |
0.279 | ||
| ENC004658 |  |
0.321 | D0T7OW |  |
0.265 | ||
| ENC004655 |  |
0.321 | D0T3NB |  |
0.262 | ||
| ENC005925 |  |
0.306 | D0W8WB |  |
0.250 | ||
| ENC000223 |  |
0.304 | D05MQK |  |
0.247 | ||
| ENC004656 |  |
0.304 | D05VGL |  |
0.235 | ||