NPs Basic Information
|
Name |
3,3,5-Trimethylheptane
|
| Molecular Formula | C10H22 | |
| IUPAC Name* |
3,3,5-trimethylheptane
|
|
| SMILES |
CCC(C)CC(C)(C)CC
|
|
| InChI |
InChI=1S/C10H22/c1-6-9(3)8-10(4,5)7-2/h9H,6-8H2,1-5H3
|
|
| InChIKey |
VRVRZZWPKABUOE-UHFFFAOYSA-N
|
|
| Synonyms |
3,3,5-TRIMETHYLHEPTANE; 7154-80-5; Heptane, 3,3,5-trimethyl-; NSC73981; NSC 73981; 3,5-Trimethylheptane; Heptane,3,5-trimethyl-; 3,3,5-Trimethyl heptane; CHEBI:88584; DTXSID90871185; MFCD00061014; NSC-73981; 6-FLUOROBENZO[B]THIENE-2-BORONICACID; FT-0691951; Q5555924
|
|
| CAS | 7154-80-5 | |
| PubChem CID | 23544 | |
| 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: | 142.28 | ALogp: | 4.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.541 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.373 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.356 |
| 30% Bioavailability (F30%): | 0.208 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.843 | Plasma Protein Binding (PPB): | 94.10% |
| Volume Distribution (VD): | 2.622 | Fu: | 7.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.677 | CYP1A2-substrate: | 0.884 |
| CYP2C19-inhibitor: | 0.545 | CYP2C19-substrate: | 0.933 |
| CYP2C9-inhibitor: | 0.388 | CYP2C9-substrate: | 0.915 |
| CYP2D6-inhibitor: | 0.044 | CYP2D6-substrate: | 0.517 |
| CYP3A4-inhibitor: | 0.11 | CYP3A4-substrate: | 0.216 |
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ADMET: Excretion
| Clearance (CL): | 8.543 | Half-life (T1/2): | 0.235 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.32 | Carcinogencity: | 0.073 |
| Eye Corrosion: | 0.989 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.48 |
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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 | ||
| ENC000629 |  |
0.553 | D02KBD |  |
0.222 | ||
| ENC000389 |  |
0.500 | D0QC3M |  |
0.222 | ||
| ENC001263 |  |
0.472 | D0ZK8H |  |
0.216 | ||
| ENC000182 |  |
0.429 | D05PLH |  |
0.200 | ||
| ENC000900 |  |
0.417 | D0M1PQ |  |
0.186 | ||
| ENC000768 |  |
0.378 | D0Y3KG |  |
0.186 | ||
| ENC000396 |  |
0.344 | D0A4JK |  |
0.185 | ||
| ENC001788 |  |
0.342 | D0U8AT |  |
0.182 | ||
| ENC000503 |  |
0.342 | D0U3IG |  |
0.182 | ||
| ENC001239 |  |
0.341 | D04MWJ |  |
0.182 | ||