NPs Basic Information
|
Name |
5-Methyloctadecane
|
| Molecular Formula | C19H40 | |
| IUPAC Name* |
5-methyloctadecane
|
|
| SMILES |
CCCCCCCCCCCCCC(C)CCCC
|
|
| InChI |
InChI=1S/C19H40/c1-4-6-8-9-10-11-12-13-14-15-16-18-19(3)17-7-5-2/h19H,4-18H2,1-3H3
|
|
| InChIKey |
FRVYSTFGTANOHG-UHFFFAOYSA-N
|
|
| Synonyms |
5-Methyloctadecane; Octadecane, 5-methyl-; 25117-35-5; 5-Methyloctadecane #; DTXSID401315802; LMFA11000273
|
|
| CAS | 25117-35-5 | |
| PubChem CID | 520183 | |
| 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: | 10.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.266 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.768 | MDCK Permeability: | 0.00000685 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.473 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.092 | Plasma Protein Binding (PPB): | 98.50% |
| Volume Distribution (VD): | 3.839 | Fu: | 1.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.182 | CYP1A2-substrate: | 0.179 |
| CYP2C19-inhibitor: | 0.297 | CYP2C19-substrate: | 0.079 |
| CYP2C9-inhibitor: | 0.101 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.202 | CYP2D6-substrate: | 0.037 |
| CYP3A4-inhibitor: | 0.193 | CYP3A4-substrate: | 0.045 |
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ADMET: Excretion
| Clearance (CL): | 4.877 | Half-life (T1/2): | 0.038 |
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ADMET: Toxicity
| hERG Blockers: | 0.219 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.245 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.958 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.93 |
| Respiratory Toxicity: | 0.36 |
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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 | ||
| ENC000626 |  |
0.869 | D0Z5SM |  |
0.521 | ||
| ENC000968 |  |
0.821 | D07ILQ |  |
0.520 | ||
| ENC000809 |  |
0.810 | D00AOJ |  |
0.476 | ||
| ENC000803 |  |
0.789 | D00FGR |  |
0.466 | ||
| ENC000517 |  |
0.768 | D05ATI |  |
0.464 | ||
| ENC001180 |  |
0.757 | D0T9TJ |  |
0.448 | ||
| ENC000515 |  |
0.750 | D0P1RL |  |
0.437 | ||
| ENC000423 |  |
0.732 | D0O1PH |  |
0.429 | ||
| ENC000379 |  |
0.724 | D00MLW |  |
0.380 | ||
| ENC000489 |  |
0.721 | D05QNO |  |
0.360 | ||