NPs Basic Information
|
Name |
Heptane 2,4dimethyl
|
| Molecular Formula | C9H20 | |
| IUPAC Name* |
2,4-dimethylheptane
|
|
| SMILES |
CCCC(C)CC(C)C
|
|
| InChI |
InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3
|
|
| InChIKey |
AUKVIBNBLXQNIZ-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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|
|---|
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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: | 128.26 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.532 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.238 | MDCK Permeability: | 0.00002100 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.205 |
| 30% Bioavailability (F30%): | 0.798 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.888 | Plasma Protein Binding (PPB): | 94.69% |
| Volume Distribution (VD): | 2.267 | Fu: | 5.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.934 | CYP1A2-substrate: | 0.661 |
| CYP2C19-inhibitor: | 0.456 | CYP2C19-substrate: | 0.886 |
| CYP2C9-inhibitor: | 0.642 | CYP2C9-substrate: | 0.893 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.09 |
| CYP3A4-inhibitor: | 0.047 | CYP3A4-substrate: | 0.19 |
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ADMET: Excretion
| Clearance (CL): | 10.671 | Half-life (T1/2): | 0.31 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.122 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.393 | Carcinogencity: | 0.062 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.197 |
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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 | ||
| ENC000505 |  |
1.000 | D00WUF |  |
0.308 | ||
| ENC001144 |  |
0.618 | D0Y3KG |  |
0.256 | ||
| ENC001207 |  |
0.583 | D0F0YZ |  |
0.226 | ||
| ENC000583 |  |
0.568 | D00MYT |  |
0.226 | ||
| ENC001199 |  |
0.543 | D0R6BR |  |
0.226 | ||
| ENC001174 |  |
0.528 | D0M1PQ |  |
0.225 | ||
| ENC001156 |  |
0.525 | D0B2OT |  |
0.220 | ||
| ENC000581 |  |
0.486 | D05PLH |  |
0.207 | ||
| ENC000503 |  |
0.485 | D03LGY |  |
0.206 | ||
| ENC001158 |  |
0.462 | D0ZK8H |  |
0.194 | ||