NPs Basic Information
|
Name |
2-Methylundecane
|
| Molecular Formula | C12H26 | |
| IUPAC Name* |
2-methylundecane
|
|
| SMILES |
CCCCCCCCCC(C)C
|
|
| InChI |
InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3
|
|
| InChIKey |
GTJOHISYCKPIMT-UHFFFAOYSA-N
|
|
| Synonyms |
2-Methylundecane; ISODODECANE; 7045-71-8; Undecane, 2-methyl-; 31807-55-3; 2-Methylhendecane; H40FL8477B; isodo-decane; UNII-H40FL8477B; EINECS 230-323-4; EINECS 250-816-8; DTXSID50873241; ZINC2575425; MFCD00036106; AKOS015912736; FT-0715064; M0239; Q2813826
|
|
| CAS | 7045-71-8 | |
| PubChem CID | 23459 | |
| 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: | 170.33 | ALogp: | 6.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.439 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.392 | MDCK Permeability: | 0.00001110 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.617 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.446 | Plasma Protein Binding (PPB): | 97.71% |
| Volume Distribution (VD): | 3.004 | Fu: | 2.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.741 | CYP1A2-substrate: | 0.262 |
| CYP2C19-inhibitor: | 0.573 | CYP2C19-substrate: | 0.502 |
| CYP2C9-inhibitor: | 0.373 | CYP2C9-substrate: | 0.948 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.05 |
| CYP3A4-inhibitor: | 0.144 | CYP3A4-substrate: | 0.108 |
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ADMET: Excretion
| Clearance (CL): | 5.668 | Half-life (T1/2): | 0.135 |
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ADMET: Toxicity
| hERG Blockers: | 0.069 | Human Hepatotoxicity (H-HT): | 0.012 |
| Drug-inuced Liver Injury (DILI): | 0.194 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.873 | Carcinogencity: | 0.049 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.427 |
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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 | ||
| ENC000490 |  |
0.917 | D05ATI |  |
0.404 | ||
| ENC000459 |  |
0.818 | D0Z5SM |  |
0.359 | ||
| ENC001156 |  |
0.690 | D0G2KD |  |
0.357 | ||
| ENC001237 |  |
0.683 | D0Z5BC |  |
0.353 | ||
| ENC000850 |  |
0.674 | D05QNO |  |
0.350 | ||
| ENC000493 |  |
0.649 | D0Y8DP |  |
0.345 | ||
| ENC000489 |  |
0.647 | D03ZJE |  |
0.333 | ||
| ENC001274 |  |
0.644 | D07ILQ |  |
0.329 | ||
| ENC001155 |  |
0.643 | D0XN8C |  |
0.314 | ||
| ENC000583 |  |
0.619 | D0T9TJ |  |
0.310 | ||