NPs Basic Information
|
Name |
4H-1,3-Benzodioxin
|
| Molecular Formula | C8H8O2 | |
| IUPAC Name* |
4H-1,3-benzodioxine
|
|
| SMILES |
C1C2=CC=CC=C2OCO1
|
|
| InChI |
InChI=1S/C8H8O2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4H,5-6H2
|
|
| InChIKey |
TWSIYGATPWEKBK-UHFFFAOYSA-N
|
|
| Synonyms |
4H-1,3-Benzodioxin; 1,3-Benzodioxan; 254-27-3; Z0SRY101FX; 4H-1,3-Benzodioxine; UNII-Z0SRY101FX; 1,3-benzdioxin; EINECS 205-966-9; SCHEMBL121646; DTXSID3059763; ZINC5934832; AKOS006371991; Q27294842
|
|
| CAS | 254-27-3 | |
| PubChem CID | 67490 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 136.15 | ALogp: | 1.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 10 | QED Weighted: | 0.543 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.298 | MDCK Permeability: | 0.00004060 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.039 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.946 | Plasma Protein Binding (PPB): | 81.45% |
| Volume Distribution (VD): | 2.054 | Fu: | 12.35% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.829 | CYP1A2-substrate: | 0.487 |
| CYP2C19-inhibitor: | 0.545 | CYP2C19-substrate: | 0.345 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.204 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.75 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.312 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.672 | Half-life (T1/2): | 0.736 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.052 | Human Hepatotoxicity (H-HT): | 0.045 |
| Drug-inuced Liver Injury (DILI): | 0.107 | AMES Toxicity: | 0.623 |
| Rat Oral Acute Toxicity: | 0.162 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.739 | Carcinogencity: | 0.886 |
| Eye Corrosion: | 0.543 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.059 |
——————————————————————————————————————————
*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 | ||
| ENC000038 |  |
0.442 | D0MP5H |  |
0.314 | ||
| ENC000681 |  |
0.439 | D06OMW |  |
0.308 | ||
| ENC000345 |  |
0.390 | D0R8PX |  |
0.291 | ||
| ENC001372 |  |
0.345 | D06FES |  |
0.282 | ||
| ENC004792 |  |
0.333 | D05IHU |  |
0.271 | ||
| ENC001319 |  |
0.333 | D03RZV |  |
0.269 | ||
| ENC004793 |  |
0.333 | D07HBX |  |
0.267 | ||
| ENC000171 |  |
0.333 | D05OIS |  |
0.262 | ||
| ENC000917 |  |
0.318 | D0H0HJ |  |
0.261 | ||
| ENC005244 |  |
0.306 | D0M2MC |  |
0.259 | ||