NPs Basic Information
|
Name |
4-Methyldecane
|
| Molecular Formula | C11H24 | |
| IUPAC Name* |
4-methyldecane
|
|
| SMILES |
CCCCCCC(C)CCC
|
|
| InChI |
InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3
|
|
| InChIKey |
DVWZNKLWPILULD-UHFFFAOYSA-N
|
|
| Synonyms |
4-METHYLDECANE; Decane, 4-methyl-; 2847-72-5; xi-4-Methyldecane; starbld0046239; CHEBI:88816; DTXSID40863035; LMFA11000598; AKOS006274080; Q27160790
|
|
| CAS | 2847-72-5 | |
| PubChem CID | 17835 | |
| 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: | 5.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.459 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.331 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.797 |
| 30% Bioavailability (F30%): | 0.976 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.613 | Plasma Protein Binding (PPB): | 97.44% |
| Volume Distribution (VD): | 3.009 | Fu: | 2.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.429 |
| CYP2C19-inhibitor: | 0.555 | CYP2C19-substrate: | 0.701 |
| CYP2C9-inhibitor: | 0.452 | CYP2C9-substrate: | 0.887 |
| CYP2D6-inhibitor: | 0.097 | CYP2D6-substrate: | 0.093 |
| CYP3A4-inhibitor: | 0.096 | CYP3A4-substrate: | 0.117 |
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ADMET: Excretion
| Clearance (CL): | 6.572 | Half-life (T1/2): | 0.171 |
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ADMET: Toxicity
| hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.103 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.863 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.465 |
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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 | ||
| ENC001148 |  |
0.909 | D0Y3KG |  |
0.333 | ||
| ENC000580 |  |
0.900 | D0AY9Q |  |
0.286 | ||
| ENC001155 |  |
0.833 | D03LGY |  |
0.277 | ||
| ENC001241 |  |
0.744 | D01QLH |  |
0.268 | ||
| ENC000506 |  |
0.742 | D05ATI |  |
0.262 | ||
| ENC000554 |  |
0.727 | D02MLW |  |
0.259 | ||
| ENC000797 |  |
0.714 | D0G2KD |  |
0.243 | ||
| ENC000517 |  |
0.667 | D0D9NY |  |
0.240 | ||
| ENC001126 |  |
0.658 | D0ZI4H |  |
0.239 | ||
| ENC001128 |  |
0.625 | D0N3NO |  |
0.238 | ||