NPs Basic Information
|
Name |
2-Methylheptadecane
|
| Molecular Formula | C18H38 | |
| IUPAC Name* |
2-methylheptadecane
|
|
| SMILES |
CCCCCCCCCCCCCCCC(C)C
|
|
| InChI |
InChI=1S/C18H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h18H,4-17H2,1-3H3
|
|
| InChIKey |
RJWUMFHQJJBBOD-UHFFFAOYSA-N
|
|
| Synonyms |
2-METHYLHEPTADECANE; Heptadecane, 2-methyl-; 1560-89-0; Isooctadecane; 2-METHYL-HEPTADECANE; GK7FXL06Y8; NSC-125393; 72123-30-9; Hexadecane, dimethyl-; EINECS 276-354-7; NSC125393; NSC 125393; AI3-35565; UNII-GK7FXL06Y8; DTXSID3073266; LMFA11000344; ZINC86051428; FT-0736147
|
|
| CAS | 1560-89-0 | |
| PubChem CID | 15265 | |
| 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: | -4.764 | MDCK Permeability: | 0.00000698 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.27 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.108 | Plasma Protein Binding (PPB): | 98.15% |
| Volume Distribution (VD): | 3.878 | Fu: | 1.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.14 | CYP1A2-substrate: | 0.181 |
| CYP2C19-inhibitor: | 0.328 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.108 | CYP2C9-substrate: | 0.969 |
| CYP2D6-inhibitor: | 0.109 | CYP2D6-substrate: | 0.024 |
| CYP3A4-inhibitor: | 0.177 | CYP3A4-substrate: | 0.054 |
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ADMET: Excretion
| Clearance (CL): | 4.779 | Half-life (T1/2): | 0.045 |
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ADMET: Toxicity
| hERG Blockers: | 0.194 | Human Hepatotoxicity (H-HT): | 0.007 |
| Drug-inuced Liver Injury (DILI): | 0.326 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.94 |
| Respiratory Toxicity: | 0.359 |
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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 | ||
| ENC000488 |  |
0.944 | D07ILQ |  |
0.586 | ||
| ENC001124 |  |
0.850 | D0Z5SM |  |
0.567 | ||
| ENC000809 |  |
0.789 | D00AOJ |  |
0.532 | ||
| ENC000379 |  |
0.764 | D00FGR |  |
0.518 | ||
| ENC000515 |  |
0.759 | D05ATI |  |
0.485 | ||
| ENC000848 |  |
0.746 | D0T9TJ |  |
0.433 | ||
| ENC000803 |  |
0.737 | D0O1PH |  |
0.427 | ||
| ENC000426 |  |
0.732 | D0P1RL |  |
0.419 | ||
| ENC000427 |  |
0.724 | D05QNO |  |
0.375 | ||
| ENC001143 |  |
0.721 | D00MLW |  |
0.337 | ||