NPs Basic Information
|
Name |
Isosafrole glycol
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
1-(1,3-benzodioxol-5-yl)propane-1,2-diol
|
|
| SMILES |
CC(C(C1=CC2=C(C=C1)OCO2)O)O
|
|
| InChI |
InChI=1S/C10H12O4/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6,10-12H,5H2,1H3
|
|
| InChIKey |
YIRAEUKOPKEBHB-UHFFFAOYSA-N
|
|
| Synonyms |
Isosafrole glycol; 62512-79-2; 1-(1,3-benzodioxol-5-yl)propane-1,2-diol; 1,2-Propanediol, 1-(1,3-benzodioxol-5-yl)-; SCHEMBL10931500; DTXSID60978110; 4-(1,2-dihydroxy-propyl)-1,2-methylenedioxybenzene; 1-(2H-1,3-BENZODIOXOL-5-YL)PROPANE-1,2-DIOL
|
|
| CAS | 62512-79-2 | |
| PubChem CID | 6454417 | |
| 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: | 196.2 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.574 | MDCK Permeability: | 0.00002220 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.479 | Plasma Protein Binding (PPB): | 67.30% |
| Volume Distribution (VD): | 2.233 | Fu: | 37.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.79 | CYP1A2-substrate: | 0.61 |
| CYP2C19-inhibitor: | 0.228 | CYP2C19-substrate: | 0.752 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.863 |
| CYP2D6-inhibitor: | 0.828 | CYP2D6-substrate: | 0.732 |
| CYP3A4-inhibitor: | 0.335 | CYP3A4-substrate: | 0.445 |
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ADMET: Excretion
| Clearance (CL): | 9.37 | Half-life (T1/2): | 0.502 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.045 |
| Drug-inuced Liver Injury (DILI): | 0.135 | AMES Toxicity: | 0.051 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.053 | Carcinogencity: | 0.936 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.063 |
| Respiratory Toxicity: | 0.028 |
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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 | ||
| ENC005030 |  |
0.511 | D02XSA |  |
0.458 | ||
| ENC004654 |  |
0.381 | D02FCQ |  |
0.421 | ||
| ENC001934 |  |
0.380 | D04EYC |  |
0.340 | ||
| ENC001960 |  |
0.380 | D08HUC |  |
0.313 | ||
| ENC000812 |  |
0.317 | D0I3RO |  |
0.300 | ||
| ENC001426 |  |
0.295 | D0I8FI |  |
0.295 | ||
| ENC005753 |  |
0.283 | D07UXP |  |
0.278 | ||
| ENC000347 |  |
0.283 | D04PHC |  |
0.276 | ||
| ENC003650 |  |
0.279 | D07MOX |  |
0.268 | ||
| ENC005110 |  |
0.279 | D06GDY |  |
0.264 | ||