NPs Basic Information
|
Name |
3-Methylhexadecane
|
| Molecular Formula | C17H36 | |
| IUPAC Name* |
3-methylhexadecane
|
|
| SMILES |
CCCCCCCCCCCCCC(C)CC
|
|
| InChI |
InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-15-16-17(3)5-2/h17H,4-16H2,1-3H3
|
|
| InChIKey |
WWPCLIMUTNKTDY-UHFFFAOYSA-N
|
|
| Synonyms |
3-Methylhexadecane; Hexadecane, 3-methyl-; 6418-43-5; DTXSID50880753; LMFA11000398
|
|
| CAS | 6418-43-5 | |
| PubChem CID | 93030 | |
| 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: | -4.713 | MDCK Permeability: | 0.00000717 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.495 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.152 | Plasma Protein Binding (PPB): | 98.29% |
| Volume Distribution (VD): | 3.625 | Fu: | 1.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.336 | CYP1A2-substrate: | 0.194 |
| CYP2C19-inhibitor: | 0.378 | CYP2C19-substrate: | 0.102 |
| CYP2C9-inhibitor: | 0.135 | CYP2C9-substrate: | 0.927 |
| CYP2D6-inhibitor: | 0.23 | CYP2D6-substrate: | 0.039 |
| CYP3A4-inhibitor: | 0.21 | CYP3A4-substrate: | 0.062 |
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ADMET: Excretion
| Clearance (CL): | 5.031 | Half-life (T1/2): | 0.054 |
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ADMET: Toxicity
| hERG Blockers: | 0.179 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.208 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.94 |
| Respiratory Toxicity: | 0.393 |
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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 | ||
| ENC000809 |  |
0.941 | D0Z5SM |  |
0.545 | ||
| ENC000850 |  |
0.813 | D05ATI |  |
0.508 | ||
| ENC000968 |  |
0.811 | D07ILQ |  |
0.500 | ||
| ENC001260 |  |
0.800 | D0P1RL |  |
0.469 | ||
| ENC001143 |  |
0.789 | D00AOJ |  |
0.456 | ||
| ENC000515 |  |
0.768 | D00FGR |  |
0.447 | ||
| ENC000517 |  |
0.755 | D0O1PH |  |
0.425 | ||
| ENC000489 |  |
0.737 | D0T9TJ |  |
0.404 | ||
| ENC001142 |  |
0.733 | D05QNO |  |
0.391 | ||
| ENC000422 |  |
0.725 | D00MLW |  |
0.347 | ||