NPs Basic Information
|
Name |
2,5-Dimethylnonane
|
| Molecular Formula | C11H24 | |
| IUPAC Name* |
2,5-dimethylnonane
|
|
| SMILES |
CCCCC(C)CCC(C)C
|
|
| InChI |
InChI=1S/C11H24/c1-5-6-7-11(4)9-8-10(2)3/h10-11H,5-9H2,1-4H3
|
|
| InChIKey |
NQUMJENPNGXAIH-UHFFFAOYSA-N
|
|
| Synonyms |
2,5-DIMETHYLNONANE; Nonane, 2,5-dimethyl-; 17302-27-1; 2,5-Dimethylnonan; DTXSID20938275; LMFA11000613
|
|
| CAS | 17302-27-1 | |
| PubChem CID | 28456 | |
| 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: | 156.31 | ALogp: | 5.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.517 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.276 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.547 |
| 30% Bioavailability (F30%): | 0.908 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.59 | Plasma Protein Binding (PPB): | 97.29% |
| Volume Distribution (VD): | 2.608 | Fu: | 2.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.823 | CYP1A2-substrate: | 0.463 |
| CYP2C19-inhibitor: | 0.5 | CYP2C19-substrate: | 0.881 |
| CYP2C9-inhibitor: | 0.604 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.071 |
| CYP3A4-inhibitor: | 0.065 | CYP3A4-substrate: | 0.153 |
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ADMET: Excretion
| Clearance (CL): | 7.781 | Half-life (T1/2): | 0.172 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.143 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.677 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.262 |
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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 | ||
| ENC001129 |  |
0.694 | D0Y3KG |  |
0.250 | ||
| ENC001128 |  |
0.641 | D03LGY |  |
0.242 | ||
| ENC000503 |  |
0.618 | D00FSV |  |
0.237 | ||
| ENC000506 |  |
0.606 | D0R6BR |  |
0.224 | ||
| ENC000769 |  |
0.600 | D01QLH |  |
0.214 | ||
| ENC001207 |  |
0.575 | D0ZI4H |  |
0.213 | ||
| ENC000806 |  |
0.568 | D00WUF |  |
0.213 | ||
| ENC001208 |  |
0.568 | D0N3NO |  |
0.212 | ||
| ENC000582 |  |
0.564 | D0X4FM |  |
0.209 | ||
| ENC001144 |  |
0.564 | D05PLH |  |
0.206 | ||