NPs Basic Information
|
Name |
4,7-Dimethylundecane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
4,7-dimethylundecane
|
|
| SMILES |
CCCCC(C)CCC(C)CCC
|
|
| InChI |
InChI=1S/C13H28/c1-5-7-9-13(4)11-10-12(3)8-6-2/h12-13H,5-11H2,1-4H3
|
|
| InChIKey |
IEVWHTVOIZEXCC-UHFFFAOYSA-N
|
|
| Synonyms |
4,7-Dimethylundecane; Undecane, 4,7-dimethyl-; 17301-32-5; 4,7-dimethy-lundecane; 4,7-Dimethylundecane #; Undecane,4,7-dimethyl-; DTXSID50333996; CHEBI:140568; LMFA11000693
|
|
| CAS | 17301-32-5 | |
| PubChem CID | 519389 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 6.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.476 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.359 | MDCK Permeability: | 0.00001240 |
| Pgp-inhibitor: | 0.065 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.65 |
| 30% Bioavailability (F30%): | 0.931 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.482 | Plasma Protein Binding (PPB): | 97.71% |
| Volume Distribution (VD): | 2.836 | Fu: | 2.29% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.829 | CYP1A2-substrate: | 0.33 |
| CYP2C19-inhibitor: | 0.46 | CYP2C19-substrate: | 0.838 |
| CYP2C9-inhibitor: | 0.491 | CYP2C9-substrate: | 0.9 |
| CYP2D6-inhibitor: | 0.076 | CYP2D6-substrate: | 0.079 |
| CYP3A4-inhibitor: | 0.095 | CYP3A4-substrate: | 0.125 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.229 | Half-life (T1/2): | 0.112 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.121 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.895 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.962 |
| Respiratory Toxicity: | 0.303 |
——————————————————————————————————————————
*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 |  |
0.763 | D03LGY |  |
0.333 | ||
| ENC001174 |  |
0.718 | D0Y3KG |  |
0.298 | ||
| ENC000769 |  |
0.707 | D0X4FM |  |
0.250 | ||
| ENC000506 |  |
0.686 | D00FSV |  |
0.248 | ||
| ENC000582 |  |
0.675 | D0ZI4H |  |
0.226 | ||
| ENC000581 |  |
0.641 | D0N3NO |  |
0.225 | ||
| ENC000580 |  |
0.632 | D07CNL |  |
0.213 | ||
| ENC001132 |  |
0.628 | D00MYT |  |
0.203 | ||
| ENC000519 |  |
0.625 | D0F0YZ |  |
0.203 | ||
| ENC001241 |  |
0.622 | D0T9TJ |  |
0.198 | ||