NPs Basic Information
|
Name |
3-Methylheptadecane
|
| Molecular Formula | C18H38 | |
| IUPAC Name* |
3-methylheptadecane
|
|
| SMILES |
CCCCCCCCCCCCCCC(C)CC
|
|
| InChI |
InChI=1S/C18H38/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h18H,4-17H2,1-3H3
|
|
| InChIKey |
HPDKJRSKBCPMIY-UHFFFAOYSA-N
|
|
| Synonyms |
3-Methylheptadecane; Heptadecane, 3-methyl-; 6418-44-6; 3-methyl-heptadecane; Hexadecane, 2-ethyl; DTXSID10880754; LMFA11000397; FT-0705924; Q67879600
|
|
| CAS | 6418-44-6 | |
| PubChem CID | 94321 | |
| 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: | 254.5 | ALogp: | 9.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.29 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.756 | MDCK Permeability: | 0.00000667 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.421 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.119 | Plasma Protein Binding (PPB): | 98.27% |
| Volume Distribution (VD): | 3.747 | Fu: | 1.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.252 | CYP1A2-substrate: | 0.188 |
| CYP2C19-inhibitor: | 0.34 | CYP2C19-substrate: | 0.077 |
| CYP2C9-inhibitor: | 0.114 | CYP2C9-substrate: | 0.934 |
| CYP2D6-inhibitor: | 0.215 | CYP2D6-substrate: | 0.035 |
| CYP3A4-inhibitor: | 0.204 | CYP3A4-substrate: | 0.055 |
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ADMET: Excretion
| Clearance (CL): | 4.921 | Half-life (T1/2): | 0.045 |
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ADMET: Toxicity
| hERG Blockers: | 0.202 | Human Hepatotoxicity (H-HT): | 0.008 |
| Drug-inuced Liver Injury (DILI): | 0.227 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.953 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.366 |
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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 | ||
| ENC000803 |  |
0.941 | D0Z5SM |  |
0.567 | ||
| ENC000515 |  |
0.821 | D07ILQ |  |
0.542 | ||
| ENC001143 |  |
0.810 | D00AOJ |  |
0.494 | ||
| ENC000489 |  |
0.789 | D05ATI |  |
0.485 | ||
| ENC000968 |  |
0.768 | D00FGR |  |
0.482 | ||
| ENC000850 |  |
0.765 | D0P1RL |  |
0.452 | ||
| ENC000626 |  |
0.762 | D0O1PH |  |
0.427 | ||
| ENC001260 |  |
0.759 | D0T9TJ |  |
0.419 | ||
| ENC000488 |  |
0.750 | D05QNO |  |
0.375 | ||
| ENC000423 |  |
0.741 | D00MLW |  |
0.350 | ||