NPs Basic Information
|
Name |
2,2,3,3,5,6,6-Heptamethylheptane
|
| Molecular Formula | C14H30 | |
| IUPAC Name* |
2,2,3,3,5,6,6-heptamethylheptane
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|
| SMILES |
CC(CC(C)(C)C(C)(C)C)C(C)(C)C
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|
| InChI |
InChI=1S/C14H30/c1-11(12(2,3)4)10-14(8,9)13(5,6)7/h11H,10H2,1-9H3
|
|
| InChIKey |
OTNCYIBPUVFLLZ-UHFFFAOYSA-N
|
|
| Synonyms |
2,2,3,3,5,6,6-HEPTAMETHYLHEPTANE; 7225-67-4; 2,2,3,3,5,6,6-heptamethyl-heptane; Heptane, 2,2,3,3,5,6,6-heptamethyl-; NSC109494; DTXSID20864025; 2,3,3,5,6,6-Heptamethylheptane; Heptane,2,3,3,5,6,6-heptamethyl-; NSC 109494; NSC-109494; 2,2,3,3,5,6,6-hep-tamethylheptane; DS-006417
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|
| CAS | 7225-67-4 | |
| PubChem CID | 23652 | |
| 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: | 198.39 | ALogp: | 6.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.554 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.853 | MDCK Permeability: | 0.00000875 |
| Pgp-inhibitor: | 0.449 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.899 | 20% Bioavailability (F20%): | 0.972 |
| 30% Bioavailability (F30%): | 0.887 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.598 | Plasma Protein Binding (PPB): | 97.99% |
| Volume Distribution (VD): | 2.736 | Fu: | 6.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.154 | CYP1A2-substrate: | 0.582 |
| CYP2C19-inhibitor: | 0.313 | CYP2C19-substrate: | 0.946 |
| CYP2C9-inhibitor: | 0.133 | CYP2C9-substrate: | 0.887 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.596 |
| CYP3A4-inhibitor: | 0.127 | CYP3A4-substrate: | 0.266 |
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ADMET: Excretion
| Clearance (CL): | 7.59 | Half-life (T1/2): | 0.115 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.063 |
| Skin Sensitization: | 0.298 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.946 |
| Respiratory Toxicity: | 0.397 |
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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 | ||
| ENC001781 |  |
0.300 | D01JFT |  |
0.210 | ||
| ENC003081 |  |
0.274 | D0H2DQ |  |
0.196 | ||
| ENC000561 |  |
0.261 | D0V3YT |  |
0.173 | ||
| ENC000346 |  |
0.259 | D02LTL |  |
0.163 | ||
| ENC000610 |  |
0.259 | D06YPU |  |
0.161 | ||
| ENC000898 |  |
0.255 | D02KMO |  |
0.155 | ||
| ENC001786 |  |
0.250 | D00NJL |  |
0.155 | ||
| ENC000811 |  |
0.246 | D0X4ZR |  |
0.154 | ||
| ENC005113 |  |
0.246 | D04MWJ |  |
0.154 | ||
| ENC000611 |  |
0.246 | D07XYV |  |
0.148 | ||