NPs Basic Information
|
Name |
4-Methyldodecane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
4-methyldodecane
|
|
| SMILES |
CCCCCCCCC(C)CCC
|
|
| InChI |
InChI=1S/C13H28/c1-4-6-7-8-9-10-12-13(3)11-5-2/h13H,4-12H2,1-3H3
|
|
| InChIKey |
UZTXSMATBUWDDZ-UHFFFAOYSA-N
|
|
| Synonyms |
4-Methyldodecane; 6117-97-1; Dodecane, 4-methyl-; DTXSID1058638; MFCD00048968; CS-0205047; M0238; T72705
|
|
| CAS | 6117-97-1 | |
| PubChem CID | 521958 | |
| 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: | 184.36 | ALogp: | 7.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.417 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.449 | MDCK Permeability: | 0.00001070 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.745 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.371 | Plasma Protein Binding (PPB): | 97.78% |
| Volume Distribution (VD): | 3.205 | Fu: | 2.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.834 | CYP1A2-substrate: | 0.236 |
| CYP2C19-inhibitor: | 0.52 | CYP2C19-substrate: | 0.46 |
| CYP2C9-inhibitor: | 0.346 | CYP2C9-substrate: | 0.911 |
| CYP2D6-inhibitor: | 0.147 | CYP2D6-substrate: | 0.076 |
| CYP3A4-inhibitor: | 0.177 | CYP3A4-substrate: | 0.091 |
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ADMET: Excretion
| Clearance (CL): | 5.651 | Half-life (T1/2): | 0.113 |
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ADMET: Toxicity
| hERG Blockers: | 0.089 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.133 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.965 |
| Respiratory Toxicity: | 0.45 |
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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 | ||
| ENC001148 |  |
0.917 | D05ATI |  |
0.361 | ||
| ENC000519 |  |
0.833 | D0G2KD |  |
0.324 | ||
| ENC000517 |  |
0.800 | D0Z5SM |  |
0.324 | ||
| ENC000968 |  |
0.750 | D02MLW |  |
0.317 | ||
| ENC000580 |  |
0.750 | D05QNO |  |
0.313 | ||
| ENC000850 |  |
0.705 | D0Y8DP |  |
0.305 | ||
| ENC000797 |  |
0.692 | D0D9NY |  |
0.303 | ||
| ENC001241 |  |
0.682 | D0XN8C |  |
0.301 | ||
| ENC001237 |  |
0.674 | D03ZJE |  |
0.301 | ||
| ENC001156 |  |
0.644 | D07ILQ |  |
0.297 | ||