NPs Basic Information
|
Name |
3-Ethyl-3-methylheptane
|
| Molecular Formula | C10H22 | |
| IUPAC Name* |
3-ethyl-3-methylheptane
|
|
| SMILES |
CCCCC(C)(CC)CC
|
|
| InChI |
InChI=1S/C10H22/c1-5-8-9-10(4,6-2)7-3/h5-9H2,1-4H3
|
|
| InChIKey |
HSOMNBKXPGCNBH-UHFFFAOYSA-N
|
|
| Synonyms |
3-Ethyl-3-methylheptane; 17302-01-1; Heptane, 3-ethyl-3-methyl-; 3-ethyl-3-methyl heptane; DTXSID10169495; ZINC2564086; MFCD00048812; E0304; FT-0692151; T71920; Q5651948
|
|
| CAS | 17302-01-1 | |
| PubChem CID | 140213 | |
| 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: | 5.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.525 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.339 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.041 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.717 |
| 30% Bioavailability (F30%): | 0.838 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.606 | Plasma Protein Binding (PPB): | 96.35% |
| Volume Distribution (VD): | 2.42 | Fu: | 5.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.624 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.487 | CYP2C19-substrate: | 0.942 |
| CYP2C9-inhibitor: | 0.235 | CYP2C9-substrate: | 0.917 |
| CYP2D6-inhibitor: | 0.097 | CYP2D6-substrate: | 0.866 |
| CYP3A4-inhibitor: | 0.139 | CYP3A4-substrate: | 0.187 |
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ADMET: Excretion
| Clearance (CL): | 4.525 | Half-life (T1/2): | 0.229 |
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ADMET: Toxicity
| hERG Blockers: | 0.076 | Human Hepatotoxicity (H-HT): | 0.025 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.169 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.305 | Carcinogencity: | 0.118 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.96 |
| Respiratory Toxicity: | 0.677 |
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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 | ||
| ENC001242 |  |
0.694 | D05PLH |  |
0.237 | ||
| ENC000900 |  |
0.529 | D01QLH |  |
0.231 | ||
| ENC001264 |  |
0.525 | D0Y4AW |  |
0.226 | ||
| ENC000389 |  |
0.438 | D08SJZ |  |
0.213 | ||
| ENC001239 |  |
0.395 | D0Y3KG |  |
0.209 | ||
| ENC003026 |  |
0.377 | D0O3AB |  |
0.200 | ||
| ENC000629 |  |
0.364 | D03LGY |  |
0.197 | ||
| ENC000506 |  |
0.351 | D0X5SD |  |
0.193 | ||
| ENC001263 |  |
0.350 | D0H2SY |  |
0.192 | ||
| ENC001314 |  |
0.341 | D0L7AS |  |
0.190 | ||