NPs Basic Information
|
Name |
4-Methylhexadecane
|
| Molecular Formula | C17H36 | |
| IUPAC Name* |
4-methylhexadecane
|
|
| SMILES |
CCCCCCCCCCCCC(C)CCC
|
|
| InChI |
InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3
|
|
| InChIKey |
OREPYGSHKSWUCK-UHFFFAOYSA-N
|
|
| Synonyms |
4-Methylhexadecane; 25117-26-4; Hexadecane, 4-methyl-; 4-methyl-hexadecane; 4-Methylhexadecane #; DTXSID40947980; LMFA11000431; DB-046630; FT-0638494
|
|
| CAS | 25117-26-4 | |
| PubChem CID | 179444 | |
| 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: | 240.5 | ALogp: | 9.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.315 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.682 | MDCK Permeability: | 0.00000794 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.586 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.155 | Plasma Protein Binding (PPB): | 98.38% |
| Volume Distribution (VD): | 3.642 | Fu: | 1.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.328 | CYP1A2-substrate: | 0.191 |
| CYP2C19-inhibitor: | 0.369 | CYP2C19-substrate: | 0.144 |
| CYP2C9-inhibitor: | 0.141 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.242 | CYP2D6-substrate: | 0.05 |
| CYP3A4-inhibitor: | 0.202 | CYP3A4-substrate: | 0.056 |
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ADMET: Excretion
| Clearance (CL): | 5.029 | Half-life (T1/2): | 0.054 |
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ADMET: Toxicity
| hERG Blockers: | 0.183 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.21 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.939 |
| Respiratory Toxicity: | 0.402 |
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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 | ||
| ENC000517 |  |
0.938 | D05ATI |  |
0.508 | ||
| ENC001143 |  |
0.821 | D0Z5SM |  |
0.500 | ||
| ENC000803 |  |
0.811 | D07ILQ |  |
0.459 | ||
| ENC000809 |  |
0.768 | D0P1RL |  |
0.434 | ||
| ENC001155 |  |
0.750 | D00AOJ |  |
0.420 | ||
| ENC000626 |  |
0.742 | D00FGR |  |
0.414 | ||
| ENC000515 |  |
0.707 | D0O1PH |  |
0.407 | ||
| ENC000850 |  |
0.706 | D0T9TJ |  |
0.404 | ||
| ENC000421 |  |
0.700 | D05QNO |  |
0.391 | ||
| ENC000422 |  |
0.692 | D00MLW |  |
0.361 | ||