NPs Basic Information
|
Name |
Hydroperoxide, heptyl
|
| Molecular Formula | C7H16O2 | |
| IUPAC Name* |
1-hydroperoxyheptane
|
|
| SMILES |
CCCCCCCOO
|
|
| InChI |
InChI=1S/C7H16O2/c1-2-3-4-5-6-7-9-8/h8H,2-7H2,1H3
|
|
| InChIKey |
XIOGAMSXYSPUSI-UHFFFAOYSA-N
|
|
| Synonyms |
Hydroperoxide, heptyl; Heptyl hydroperoxide; 764-81-8; 1-Hydroperoxyheptane; dioxanonane; 1-Heptyl hydroperoxide; n-C7H15OOH; SCHEMBL1804145; DTXSID80227233
|
|
| CAS | 764-81-8 | |
| PubChem CID | 136587 | |
| 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: | 132.2 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.341 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.274 | MDCK Permeability: | 0.00002840 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.087 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.752 |
| 30% Bioavailability (F30%): | 0.341 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.801 | Plasma Protein Binding (PPB): | 84.87% |
| Volume Distribution (VD): | 0.935 | Fu: | 20.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.543 | CYP1A2-substrate: | 0.73 |
| CYP2C19-inhibitor: | 0.078 | CYP2C19-substrate: | 0.416 |
| CYP2C9-inhibitor: | 0.09 | CYP2C9-substrate: | 0.854 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.31 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.08 |
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ADMET: Excretion
| Clearance (CL): | 6.822 | Half-life (T1/2): | 0.627 |
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ADMET: Toxicity
| hERG Blockers: | 0.083 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.857 |
| Rat Oral Acute Toxicity: | 0.339 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.645 | Carcinogencity: | 0.748 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.901 |
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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 | ||
| ENC000049 |  |
0.563 | D01QLH |  |
0.424 | ||
| ENC000268 |  |
0.556 | D05ATI |  |
0.385 | ||
| ENC000420 |  |
0.529 | D0AY9Q |  |
0.367 | ||
| ENC000030 |  |
0.529 | D0Z5SM |  |
0.339 | ||
| ENC000032 |  |
0.515 | D0E4WR |  |
0.277 | ||
| ENC000261 |  |
0.515 | D0XN8C |  |
0.273 | ||
| ENC000317 |  |
0.514 | D0Z5BC |  |
0.271 | ||
| ENC000855 |  |
0.514 | D07ILQ |  |
0.269 | ||
| ENC000621 |  |
0.513 | D07UHS |  |
0.261 | ||
| ENC000253 |  |
0.486 | D0O1TC |  |
0.257 | ||