NPs Basic Information
|
Name |
2-t-Butyl-5-propyl-[1,3]dioxolan-4-one
|
| Molecular Formula | C10H18O3 | |
| IUPAC Name* |
2-tert-butyl-5-propyl-1,3-dioxolan-4-one
|
|
| SMILES |
CCCC1C(=O)OC(O1)C(C)(C)C
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|
| InChI |
InChI=1S/C10H18O3/c1-5-6-7-8(11)13-9(12-7)10(2,3)4/h7,9H,5-6H2,1-4H3
|
|
| InChIKey |
ILGODMRZDJWLOV-UHFFFAOYSA-N
|
|
| Synonyms |
2-t-Butyl-5-propyl-[1,3]dioxolan-4-one; 157733-17-0; 2-tert-Butyl-5-propyl-1,3-dioxolan-4-one; DTXSID80337982; 2-tert-Butyl-5-propyl-1,3-dioxolan-4-one #; 2-TERT-BUTYL-5-PROPYL-[1,3]DIOXOLAN-4-ONE
|
|
| CAS | 157733-17-0 | |
| PubChem CID | 545784 | |
| 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: | 186.25 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.622 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.432 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0.466 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.602 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.866 | Plasma Protein Binding (PPB): | 78.48% |
| Volume Distribution (VD): | 1.156 | Fu: | 42.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.239 | CYP1A2-substrate: | 0.273 |
| CYP2C19-inhibitor: | 0.058 | CYP2C19-substrate: | 0.89 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.187 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.637 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.237 |
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ADMET: Excretion
| Clearance (CL): | 6.084 | Half-life (T1/2): | 0.264 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.059 |
| Drug-inuced Liver Injury (DILI): | 0.34 | AMES Toxicity: | 0.545 |
| Rat Oral Acute Toxicity: | 0.102 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.549 | Carcinogencity: | 0.169 |
| Eye Corrosion: | 0.914 | Eye Irritation: | 0.869 |
| Respiratory Toxicity: | 0.38 |
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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 | ||
| ENC006084 |  |
0.258 | D0CT4D |  |
0.194 | ||
| ENC000389 |  |
0.256 | D02LTL |  |
0.190 | ||
| ENC001743 |  |
0.250 | D06HLY |  |
0.188 | ||
| ENC004513 |  |
0.238 | D0L7AS |  |
0.187 | ||
| ENC003801 |  |
0.234 | D0H0ND |  |
0.184 | ||
| ENC000799 |  |
0.234 | D0QC3M |  |
0.183 | ||
| ENC003612 |  |
0.234 | D05OQJ |  |
0.172 | ||
| ENC004516 |  |
0.232 | D09JBP |  |
0.170 | ||
| ENC004515 |  |
0.232 | D0Y7IU |  |
0.165 | ||
| ENC004511 |  |
0.230 | D04QNO |  |
0.165 | ||