NPs Basic Information
|
Name |
5,5- Diiethylpentadecane
|
| Molecular Formula | C19H40 | |
| IUPAC Name* |
5,5-diethylpentadecane
|
|
| SMILES |
CCCCCCCCCCC(CC)(CC)CCCC
|
|
| InChI |
InChI=1S/C19H40/c1-5-9-11-12-13-14-15-16-18-19(7-3,8-4)17-10-6-2/h5-18H2,1-4H3
|
|
| InChIKey |
LUCOSBOKHVFCQX-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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|
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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: | 268.53 | ALogp: | 7.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.282 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.697 | MDCK Permeability: | 0.00000621 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.828 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.093 | Plasma Protein Binding (PPB): | 97.59% |
| Volume Distribution (VD): | 3.02 | Fu: | 1.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.148 | CYP1A2-substrate: | 0.336 |
| CYP2C19-inhibitor: | 0.378 | CYP2C19-substrate: | 0.74 |
| CYP2C9-inhibitor: | 0.136 | CYP2C9-substrate: | 0.898 |
| CYP2D6-inhibitor: | 0.576 | CYP2D6-substrate: | 0.293 |
| CYP3A4-inhibitor: | 0.461 | CYP3A4-substrate: | 0.078 |
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ADMET: Excretion
| Clearance (CL): | 3.657 | Half-life (T1/2): | 0.029 |
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ADMET: Toxicity
| hERG Blockers: | 0.213 | Human Hepatotoxicity (H-HT): | 0.118 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.083 |
| Skin Sensitization: | 0.44 | Carcinogencity: | 0.102 |
| Eye Corrosion: | 0.963 | Eye Irritation: | 0.914 |
| Respiratory Toxicity: | 0.42 |
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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 | ||
| ENC003026 |  |
0.887 | D05ATI |  |
0.408 | ||
| ENC001040 |  |
0.605 | D0Z5SM |  |
0.408 | ||
| ENC000272 |  |
0.582 | D07ILQ |  |
0.395 | ||
| ENC000421 |  |
0.579 | D00FGR |  |
0.376 | ||
| ENC000422 |  |
0.576 | D0O1PH |  |
0.368 | ||
| ENC000423 |  |
0.574 | D05QNO |  |
0.365 | ||
| ENC000379 |  |
0.571 | D00AOJ |  |
0.364 | ||
| ENC000473 |  |
0.556 | D00MLW |  |
0.356 | ||
| ENC000427 |  |
0.545 | D0T9TJ |  |
0.336 | ||
| ENC000517 |  |
0.531 | D0Y8DP |  |
0.306 | ||