NPs Basic Information
|
Name |
7-Octadecanone
|
| Molecular Formula | C18H36O | |
| IUPAC Name* |
octadecan-7-one
|
|
| SMILES |
CCCCCCCCCCCC(=O)CCCCCC
|
|
| InChI |
InChI=1S/C18H36O/c1-3-5-7-9-10-11-12-13-15-17-18(19)16-14-8-6-4-2/h3-17H2,1-2H3
|
|
| InChIKey |
HHQOJAVJSCPMAC-UHFFFAOYSA-N
|
|
| Synonyms |
7-Octadecanone; octadecan-7-one; 18277-00-4; Hexylundecyl ketone; SCHEMBL4378359; DTXSID70336803; ZINC100069535; FT-0767859; A812787
|
|
| CAS | 18277-00-4 | |
| PubChem CID | 536430 | |
| 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: | 268.5 | ALogp: | 7.6 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.313 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.77 | MDCK Permeability: | 0.00000946 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.995 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.278 | Plasma Protein Binding (PPB): | 98.46% |
| Volume Distribution (VD): | 1.602 | Fu: | 1.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.246 | CYP1A2-substrate: | 0.207 |
| CYP2C19-inhibitor: | 0.333 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.147 | CYP2C9-substrate: | 0.949 |
| CYP2D6-inhibitor: | 0.058 | CYP2D6-substrate: | 0.109 |
| CYP3A4-inhibitor: | 0.276 | CYP3A4-substrate: | 0.05 |
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ADMET: Excretion
| Clearance (CL): | 5.57 | Half-life (T1/2): | 0.42 |
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ADMET: Toxicity
| hERG Blockers: | 0.206 | Human Hepatotoxicity (H-HT): | 0.037 |
| Drug-inuced Liver Injury (DILI): | 0.072 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.867 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.926 | Eye Irritation: | 0.947 |
| Respiratory Toxicity: | 0.931 |
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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 | ||
| ENC001236 |  |
1.000 | D07ILQ |  |
0.606 | ||
| ENC001327 |  |
0.738 | D0Z5SM |  |
0.521 | ||
| ENC000423 |  |
0.732 | D0O1PH |  |
0.519 | ||
| ENC000379 |  |
0.724 | D05ATI |  |
0.485 | ||
| ENC000427 |  |
0.717 | D00MLW |  |
0.468 | ||
| ENC000422 |  |
0.709 | D00AOJ |  |
0.458 | ||
| ENC000421 |  |
0.685 | D00FGR |  |
0.449 | ||
| ENC000400 |  |
0.683 | D0T9TJ |  |
0.434 | ||
| ENC000419 |  |
0.682 | D03ZJE |  |
0.378 | ||
| ENC000642 |  |
0.678 | D0XN8C |  |
0.378 | ||