NPs Basic Information
|
Name |
1-Methoxy-13-methylpentadecane
|
| Molecular Formula | C17H36O | |
| IUPAC Name* |
1-methoxy-13-methylpentadecane
|
|
| SMILES |
CCC(C)CCCCCCCCCCCCOC
|
|
| InChI |
InChI=1S/C17H36O/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18-3/h17H,4-16H2,1-3H3
|
|
| InChIKey |
YGDDLNXEHBBFFH-UHFFFAOYSA-N
|
|
| Synonyms |
1-Methoxy-13-methylpentadecane; 56196-09-9; Pentadecane, 1-methoxy-13-methyl-; DTXSID00338714; 1-Methoxy-13-methylpentadecane #
|
|
| CAS | 56196-09-9 | |
| PubChem CID | 550785 | |
| 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: | 256.5 | ALogp: | 7.5 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.344 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.674 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.443 |
| 30% Bioavailability (F30%): | 0.978 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.159 | Plasma Protein Binding (PPB): | 97.37% |
| Volume Distribution (VD): | 2.127 | Fu: | 1.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.467 | CYP1A2-substrate: | 0.286 |
| CYP2C19-inhibitor: | 0.381 | CYP2C19-substrate: | 0.13 |
| CYP2C9-inhibitor: | 0.206 | CYP2C9-substrate: | 0.763 |
| CYP2D6-inhibitor: | 0.06 | CYP2D6-substrate: | 0.044 |
| CYP3A4-inhibitor: | 0.205 | CYP3A4-substrate: | 0.082 |
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ADMET: Excretion
| Clearance (CL): | 4.98 | Half-life (T1/2): | 0.062 |
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ADMET: Toxicity
| hERG Blockers: | 0.166 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.088 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.973 | Eye Irritation: | 0.917 |
| Respiratory Toxicity: | 0.572 |
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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 | ||
| ENC000803 |  |
0.800 | D0Z5SM |  |
0.522 | ||
| ENC000809 |  |
0.759 | D05ATI |  |
0.485 | ||
| ENC001142 |  |
0.754 | D0P1RL |  |
0.452 | ||
| ENC000549 |  |
0.656 | D00FGR |  |
0.432 | ||
| ENC000968 |  |
0.650 | D07ILQ |  |
0.423 | ||
| ENC000515 |  |
0.645 | D00AOJ |  |
0.388 | ||
| ENC001143 |  |
0.641 | D05QNO |  |
0.375 | ||
| ENC000850 |  |
0.636 | D0O1PH |  |
0.360 | ||
| ENC000489 |  |
0.619 | D0T9TJ |  |
0.355 | ||
| ENC001596 |  |
0.607 | D0MM8N |  |
0.330 | ||