NPs Basic Information
|
Name |
11-Methyltricosane
|
| Molecular Formula | C24H50 | |
| IUPAC Name* |
11-methyltricosane
|
|
| SMILES |
CCCCCCCCCCCCC(C)CCCCCCCCCC
|
|
| InChI |
InChI=1S/C24H50/c1-4-6-8-10-12-14-15-17-19-21-23-24(3)22-20-18-16-13-11-9-7-5-2/h24H,4-23H2,1-3H3
|
|
| InChIKey |
XIOFCJYPVMLOKU-UHFFFAOYSA-N
|
|
| Synonyms |
11-methyltricosane; Tricosane, 11-methyl-; 27538-41-6; 11-methyl-tricosane; Tricosane, 11-methyl; 11-Methyl-n-tricosane; DTXSID70904061; LMFA11000221
|
|
| CAS | 27538-41-6 | |
| PubChem CID | 530326 | |
| 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: | 338.7 | ALogp: | 12.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 20 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 24 | QED Weighted: | 0.166 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.039 | MDCK Permeability: | 0.00000486 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.232 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 99.06% |
| Volume Distribution (VD): | 4.433 | Fu: | 1.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.072 | CYP1A2-substrate: | 0.15 |
| CYP2C19-inhibitor: | 0.165 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.96 |
| CYP2D6-inhibitor: | 0.077 | CYP2D6-substrate: | 0.021 |
| CYP3A4-inhibitor: | 0.168 | CYP3A4-substrate: | 0.026 |
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ADMET: Excretion
| Clearance (CL): | 4.639 | Half-life (T1/2): | 0.015 |
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ADMET: Toxicity
| hERG Blockers: | 0.315 | Human Hepatotoxicity (H-HT): | 0.006 |
| Drug-inuced Liver Injury (DILI): | 0.352 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.97 | Carcinogencity: | 0.019 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.248 |
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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 |  |
0.870 | D00AOJ |  |
0.639 | ||
| ENC000285 |  |
0.789 | D00FGR |  |
0.500 | ||
| ENC000430 |  |
0.781 | D07ILQ |  |
0.500 | ||
| ENC000432 |  |
0.773 | D0Z5SM |  |
0.447 | ||
| ENC000428 |  |
0.771 | D0T9TJ |  |
0.427 | ||
| ENC001143 |  |
0.757 | D00STJ |  |
0.408 | ||
| ENC000400 |  |
0.754 | D05ATI |  |
0.381 | ||
| ENC001034 |  |
0.744 | D0O1PH |  |
0.378 | ||
| ENC000442 |  |
0.744 | D0P1RL |  |
0.373 | ||
| ENC001124 |  |
0.743 | D00MLW |  |
0.366 | ||