NPs Basic Information
|
Name |
2,9-Dimethyldecane
|
| Molecular Formula | C12H26 | |
| IUPAC Name* |
2,9-dimethyldecane
|
|
| SMILES |
CC(C)CCCCCCC(C)C
|
|
| InChI |
InChI=1S/C12H26/c1-11(2)9-7-5-6-8-10-12(3)4/h11-12H,5-10H2,1-4H3
|
|
| InChIKey |
HWISDPDDDUZJAW-UHFFFAOYSA-N
|
|
| Synonyms |
2,9-Dimethyldecane; Decane, 2,9-dimethyl-; 1002-17-1; DECANE,2,9-DIMETHYL-; DTXSID40333708; CHEBI:151058
|
|
| CAS | 1002-17-1 | |
| PubChem CID | 517733 | |
| 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: | 6.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.303 | MDCK Permeability: | 0.00001180 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.28 |
| 30% Bioavailability (F30%): | 0.954 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.471 | Plasma Protein Binding (PPB): | 97.63% |
| Volume Distribution (VD): | 2.541 | Fu: | 2.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.559 | CYP1A2-substrate: | 0.276 |
| CYP2C19-inhibitor: | 0.561 | CYP2C19-substrate: | 0.777 |
| CYP2C9-inhibitor: | 0.516 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.041 |
| CYP3A4-inhibitor: | 0.091 | CYP3A4-substrate: | 0.147 |
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ADMET: Excretion
| Clearance (CL): | 6.629 | Half-life (T1/2): | 0.132 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.235 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.674 | Carcinogencity: | 0.051 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.247 |
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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 | ||
| ENC000622 |  |
0.674 | D0D9NY |  |
0.284 | ||
| ENC000459 |  |
0.639 | D05QNO |  |
0.250 | ||
| ENC000583 |  |
0.558 | D00FSV |  |
0.242 | ||
| ENC000558 |  |
0.548 | D0G2KD |  |
0.237 | ||
| ENC000806 |  |
0.532 | D0I8CA |  |
0.220 | ||
| ENC001144 |  |
0.524 | D0E4WR |  |
0.218 | ||
| ENC001156 |  |
0.522 | D0Y8DP |  |
0.217 | ||
| ENC001139 |  |
0.512 | D0T9TJ |  |
0.215 | ||
| ENC000490 |  |
0.511 | D0Z5BC |  |
0.214 | ||
| ENC000503 |  |
0.487 | D0B2OT |  |
0.204 | ||