NPs Basic Information
|
Name |
3,8-Dimethyldecane
|
| Molecular Formula | C12H26 | |
| IUPAC Name* |
3,8-dimethyldecane
|
|
| SMILES |
CCC(C)CCCCC(C)CC
|
|
| InChI |
InChI=1S/C12H26/c1-5-11(3)9-7-8-10-12(4)6-2/h11-12H,5-10H2,1-4H3
|
|
| InChIKey |
KMAHIPNGGSOJSM-UHFFFAOYSA-N
|
|
| Synonyms |
3,8-Dimethyldecane; Decane, 3,8-dimethyl-; 17312-55-9; DECANE,3,8-DIMETHYL-; DTXSID30333999
|
|
| CAS | 17312-55-9 | |
| PubChem CID | 519396 | |
| 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: | -4.393 | MDCK Permeability: | 0.00000988 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.505 |
| 30% Bioavailability (F30%): | 0.917 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.574 | Plasma Protein Binding (PPB): | 97.06% |
| Volume Distribution (VD): | 2.716 | Fu: | 2.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.936 | CYP1A2-substrate: | 0.506 |
| CYP2C19-inhibitor: | 0.517 | CYP2C19-substrate: | 0.712 |
| CYP2C9-inhibitor: | 0.597 | CYP2C9-substrate: | 0.697 |
| CYP2D6-inhibitor: | 0.147 | CYP2D6-substrate: | 0.058 |
| CYP3A4-inhibitor: | 0.125 | CYP3A4-substrate: | 0.163 |
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ADMET: Excretion
| Clearance (CL): | 7.679 | Half-life (T1/2): | 0.13 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.077 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.787 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.389 |
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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 | ||
| ENC000768 |  |
0.706 | D08QME |  |
0.250 | ||
| ENC000582 |  |
0.684 | D0Y3KG |  |
0.234 | ||
| ENC000769 |  |
0.675 | D03LGY |  |
0.232 | ||
| ENC001129 |  |
0.641 | D0X4FM |  |
0.230 | ||
| ENC000806 |  |
0.600 | D0D9NY |  |
0.218 | ||
| ENC001131 |  |
0.595 | D00FSV |  |
0.218 | ||
| ENC000554 |  |
0.595 | D0ZI4H |  |
0.194 | ||
| ENC000503 |  |
0.568 | D0N3NO |  |
0.191 | ||
| ENC000536 |  |
0.565 | D0G2KD |  |
0.190 | ||
| ENC001132 |  |
0.558 | D0M1PQ |  |
0.184 | ||