NPs Basic Information
|
Name |
4-Methylundecane
|
| Molecular Formula | C12H26 | |
| IUPAC Name* |
4-methylundecane
|
|
| SMILES |
CCCCCCCC(C)CCC
|
|
| InChI |
InChI=1S/C12H26/c1-4-6-7-8-9-11-12(3)10-5-2/h12H,4-11H2,1-3H3
|
|
| InChIKey |
KNMXZGDUJVOTOC-UHFFFAOYSA-N
|
|
| Synonyms |
4-Methylundecane; Undecane, 4-methyl-; 2980-69-0; UNDECANE,4-METHYL-; CHEBI:84250; DTXSID00334357; Q27157618
|
|
| CAS | 2980-69-0 | |
| PubChem CID | 520454 | |
| 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: | -4.391 | MDCK Permeability: | 0.00001170 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.774 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.464 | Plasma Protein Binding (PPB): | 97.68% |
| Volume Distribution (VD): | 3.098 | Fu: | 2.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.899 | CYP1A2-substrate: | 0.322 |
| CYP2C19-inhibitor: | 0.551 | CYP2C19-substrate: | 0.585 |
| CYP2C9-inhibitor: | 0.403 | CYP2C9-substrate: | 0.9 |
| CYP2D6-inhibitor: | 0.119 | CYP2D6-substrate: | 0.084 |
| CYP3A4-inhibitor: | 0.137 | CYP3A4-substrate: | 0.104 |
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ADMET: Excretion
| Clearance (CL): | 6.025 | Half-life (T1/2): | 0.138 |
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ADMET: Toxicity
| hERG Blockers: | 0.071 | Human Hepatotoxicity (H-HT): | 0.014 |
| Drug-inuced Liver Injury (DILI): | 0.117 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.908 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.971 |
| Respiratory Toxicity: | 0.46 |
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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 | ||
| ENC001155 |  |
0.917 | D05ATI |  |
0.311 | ||
| ENC000519 |  |
0.909 | D0Y3KG |  |
0.311 | ||
| ENC000580 |  |
0.818 | D02MLW |  |
0.296 | ||
| ENC000797 |  |
0.750 | D0AY9Q |  |
0.293 | ||
| ENC000517 |  |
0.733 | D0G2KD |  |
0.284 | ||
| ENC001241 |  |
0.732 | D03LGY |  |
0.284 | ||
| ENC000968 |  |
0.688 | D0D9NY |  |
0.280 | ||
| ENC000506 |  |
0.676 | D0Z5SM |  |
0.279 | ||
| ENC000554 |  |
0.667 | D0I4DQ |  |
0.275 | ||
| ENC001126 |  |
0.650 | D05QNO |  |
0.266 | ||