NPs Basic Information
|
Name |
2-Ethyl-5-methyltetrahydrofuran
|
| Molecular Formula | C7H14O | |
| IUPAC Name* |
2-ethyl-5-methyloxolane
|
|
| SMILES |
CCC1CCC(O1)C
|
|
| InChI |
InChI=1S/C7H14O/c1-3-7-5-4-6(2)8-7/h6-7H,3-5H2,1-2H3
|
|
| InChIKey |
UHMJZZUFLYFOBN-UHFFFAOYSA-N
|
|
| Synonyms |
Tetrahydrofuran, 2-ethyl-5-methyl-; 2-Ethyl-5-methyltetrahydrofuran; SCHEMBL985122; 2-ethyltetrahydro-5-methylfuran; 2-Ethyl-5-methyltetrahydrofuran #
|
|
| CAS | NA | |
| PubChem CID | 523048 | |
| 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: | 114.19 | ALogp: | 2.0 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 8 | QED Weighted: | 0.509 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.247 | MDCK Permeability: | 0.00002470 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.878 | Plasma Protein Binding (PPB): | 40.88% |
| Volume Distribution (VD): | 2.016 | Fu: | 39.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.186 | CYP1A2-substrate: | 0.605 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.924 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.241 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.716 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.415 |
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ADMET: Excretion
| Clearance (CL): | 14.108 | Half-life (T1/2): | 0.537 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.522 |
| Drug-inuced Liver Injury (DILI): | 0.091 | AMES Toxicity: | 0.16 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.084 |
| Skin Sensitization: | 0.45 | Carcinogencity: | 0.797 |
| Eye Corrosion: | 0.736 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.167 |
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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 | ||
| ENC006057 |  |
0.333 | D04CSZ |  |
0.214 | ||
| ENC006058 |  |
0.333 | D0Z9QR |  |
0.208 | ||
| ENC005743 |  |
0.292 | D01JQJ |  |
0.195 | ||
| ENC005742 |  |
0.283 | D06FDR |  |
0.183 | ||
| ENC001887 |  |
0.257 | D0Y5ZA |  |
0.183 | ||
| ENC000791 |  |
0.243 | D03DVJ |  |
0.178 | ||
| ENC000238 |  |
0.242 | D0V8HA |  |
0.174 | ||
| ENC005476 |  |
0.235 | D01GYT |  |
0.171 | ||
| ENC002946 |  |
0.235 | D0QC3M |  |
0.164 | ||
| ENC004075 |  |
0.232 | D0N6FH |  |
0.164 | ||