NPs Basic Information
|
Name |
2,7,10-Trimethyldodecane
|
| Molecular Formula | C15H32 | |
| IUPAC Name* |
2,7,10-trimethyldodecane
|
|
| SMILES |
CCC(C)CCC(C)CCCCC(C)C
|
|
| InChI |
InChI=1S/C15H32/c1-6-14(4)11-12-15(5)10-8-7-9-13(2)3/h13-15H,6-12H2,1-5H3
|
|
| InChIKey |
JCJGCZBSINPZAJ-UHFFFAOYSA-N
|
|
| Synonyms |
2,7,10-Trimethyldodecane; 74645-98-0; Dodecane, 2,7,10-trimethyl-; 2,7,10-Trimethyldodecane #; DTXSID5058642; CHEBI:84280; LMFA11000686; Q27157644
|
|
| CAS | 74645-98-0 | |
| PubChem CID | 93447 | |
| 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: | 212.41 | ALogp: | 7.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.423 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.432 | MDCK Permeability: | 0.00000931 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.333 |
| 30% Bioavailability (F30%): | 0.898 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.439 | Plasma Protein Binding (PPB): | 97.76% |
| Volume Distribution (VD): | 2.667 | Fu: | 2.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.496 | CYP1A2-substrate: | 0.225 |
| CYP2C19-inhibitor: | 0.39 | CYP2C19-substrate: | 0.795 |
| CYP2C9-inhibitor: | 0.521 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.047 | CYP2D6-substrate: | 0.039 |
| CYP3A4-inhibitor: | 0.128 | CYP3A4-substrate: | 0.147 |
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ADMET: Excretion
| Clearance (CL): | 7.212 | Half-life (T1/2): | 0.071 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.153 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.875 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.963 |
| Respiratory Toxicity: | 0.208 |
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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 | ||
| ENC000536 |  |
0.818 | D00FSV |  |
0.323 | ||
| ENC000769 |  |
0.705 | D03LGY |  |
0.240 | ||
| ENC000622 |  |
0.702 | D0D9NY |  |
0.212 | ||
| ENC000537 |  |
0.660 | D0X4FM |  |
0.211 | ||
| ENC000627 |  |
0.644 | D0ZI4H |  |
0.190 | ||
| ENC001129 |  |
0.636 | D0T9TJ |  |
0.190 | ||
| ENC000766 |  |
0.623 | D05QNO |  |
0.189 | ||
| ENC000441 |  |
0.621 | D0R6BR |  |
0.188 | ||
| ENC000538 |  |
0.618 | D0N3NO |  |
0.188 | ||
| ENC000503 |  |
0.610 | D0G2KD |  |
0.186 | ||