NPs Basic Information
|
Name |
2-Methyloctadecane
|
| Molecular Formula | C19H40 | |
| IUPAC Name* |
2-methyloctadecane
|
|
| SMILES |
CCCCCCCCCCCCCCCCC(C)C
|
|
| InChI |
InChI=1S/C19H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h19H,4-18H2,1-3H3
|
|
| InChIKey |
KVQVGSDBGJXNGV-UHFFFAOYSA-N
|
|
| Synonyms |
2-METHYLOCTADECANE; Octadecane, 2-methyl-; 1560-88-9; AI3-35195; DTXSID50166024; LMFA11000350; ZINC100104885; DB-043303; FT-0633666
|
|
| CAS | 1560-88-9 | |
| PubChem CID | 15264 | |
| 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: | -4.819 | MDCK Permeability: | 0.00000651 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.23 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.083 | Plasma Protein Binding (PPB): | 98.21% |
| Volume Distribution (VD): | 3.996 | Fu: | 1.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.118 | CYP1A2-substrate: | 0.175 |
| CYP2C19-inhibitor: | 0.294 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.094 | CYP2C9-substrate: | 0.971 |
| CYP2D6-inhibitor: | 0.103 | CYP2D6-substrate: | 0.021 |
| CYP3A4-inhibitor: | 0.172 | CYP3A4-substrate: | 0.048 |
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ADMET: Excretion
| Clearance (CL): | 4.709 | Half-life (T1/2): | 0.038 |
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ADMET: Toxicity
| hERG Blockers: | 0.211 | Human Hepatotoxicity (H-HT): | 0.007 |
| Drug-inuced Liver Injury (DILI): | 0.348 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.954 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.342 |
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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 | ||
| ENC000489 |  |
0.944 | D07ILQ |  |
0.583 | ||
| ENC001124 |  |
0.900 | D00AOJ |  |
0.571 | ||
| ENC000427 |  |
0.776 | D00FGR |  |
0.554 | ||
| ENC000666 |  |
0.754 | D0Z5SM |  |
0.543 | ||
| ENC001173 |  |
0.750 | D05ATI |  |
0.464 | ||
| ENC000809 |  |
0.750 | D0T9TJ |  |
0.434 | ||
| ENC000380 |  |
0.746 | D0O1PH |  |
0.429 | ||
| ENC000082 |  |
0.746 | D0P1RL |  |
0.404 | ||
| ENC000400 |  |
0.738 | D05QNO |  |
0.360 | ||
| ENC000781 |  |
0.734 | D00STJ |  |
0.355 | ||