NPs Basic Information
|
Name |
2-Methyldodecane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
2-methyldodecane
|
|
| SMILES |
CCCCCCCCCCC(C)C
|
|
| InChI |
InChI=1S/C13H28/c1-4-5-6-7-8-9-10-11-12-13(2)3/h13H,4-12H2,1-3H3
|
|
| InChIKey |
HGEMCUOAMCILCP-UHFFFAOYSA-N
|
|
| Synonyms |
2-METHYLDODECANE; 1560-97-0; Dodecane, 2-methyl-; 11-Methyldodecane; 68551-19-9; A6360WD7Y3; C12-14 Isoparaffin; Undecane, dimethyl-; UNII-WP37Z9V66A; UNII-A6360WD7Y3; 2-methyl dodecane; 2-Methyl-Dodecane; EINECS 271-369-5; EC 271-369-5; WP37Z9V66A; DTXSID20873238; ZINC2528314; AKOS006274877; FT-0691799; Q27273678
|
|
| CAS | 1560-97-0 | |
| PubChem CID | 15270 | |
| 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: | -4.459 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.573 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.347 | Plasma Protein Binding (PPB): | 97.74% |
| Volume Distribution (VD): | 3.167 | Fu: | 2.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.593 | CYP1A2-substrate: | 0.217 |
| CYP2C19-inhibitor: | 0.538 | CYP2C19-substrate: | 0.385 |
| CYP2C9-inhibitor: | 0.304 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.045 | CYP2D6-substrate: | 0.043 |
| CYP3A4-inhibitor: | 0.165 | CYP3A4-substrate: | 0.096 |
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ADMET: Excretion
| Clearance (CL): | 5.455 | Half-life (T1/2): | 0.111 |
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ADMET: Toxicity
| hERG Blockers: | 0.083 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.219 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.911 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.42 |
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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 | ||
| ENC000558 |  |
0.917 | D05ATI |  |
0.456 | ||
| ENC000459 |  |
0.750 | D0Z5SM |  |
0.406 | ||
| ENC000850 |  |
0.744 | D0Y8DP |  |
0.400 | ||
| ENC000489 |  |
0.706 | D05QNO |  |
0.400 | ||
| ENC000473 |  |
0.675 | D07ILQ |  |
0.371 | ||
| ENC001237 |  |
0.674 | D0G2KD |  |
0.361 | ||
| ENC000488 |  |
0.667 | D0O1PH |  |
0.342 | ||
| ENC000517 |  |
0.653 | D0T9TJ |  |
0.340 | ||
| ENC001156 |  |
0.644 | D0XN8C |  |
0.338 | ||
| ENC001155 |  |
0.636 | D03ZJE |  |
0.338 | ||