NPs Basic Information
|
Name |
4-(hydroxymethyl)-3,5-dimethyl dihydrofuran-2(3H)-one
|
| Molecular Formula | C7H12O3 | |
| IUPAC Name* |
4-(hydroxymethyl)-3,5-dimethyloxolan-2-one
|
|
| SMILES |
CC1OC(=O)C(C)C1CO
|
|
| InChI |
InChI=1S/C7H12O3/c1-4-6(3-8)5(2)10-7(4)9/h4-6,8H,3H2,1-2H3/t4-,5+,6-/m0/s1
|
|
| InChIKey |
RHMRZYPABWGFIW-JKUQZMGJSA-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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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: | 144.17 | ALogp: | 0.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.547 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.588 | MDCK Permeability: | 0.00100971 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.205 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.969 | Plasma Protein Binding (PPB): | 12.90% |
| Volume Distribution (VD): | 0.928 | Fu: | 82.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.229 | CYP1A2-substrate: | 0.525 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.812 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.256 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.276 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.324 |
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ADMET: Excretion
| Clearance (CL): | 8.573 | Half-life (T1/2): | 0.758 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.503 |
| Drug-inuced Liver Injury (DILI): | 0.637 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.098 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.041 | Eye Irritation: | 0.757 |
| Respiratory Toxicity: | 0.028 |
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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 | ||
| ENC002880 |  |
0.500 | D0K7LU |  |
0.230 | ||
| ENC003160 |  |
0.333 | D0S3WH |  |
0.224 | ||
| ENC003480 |  |
0.326 | D01GYT |  |
0.216 | ||
| ENC003753 |  |
0.310 | D0R2KF |  |
0.203 | ||
| ENC001221 |  |
0.310 | D0CL9S |  |
0.200 | ||
| ENC003515 |  |
0.304 | D07AHW |  |
0.188 | ||
| ENC004878 |  |
0.294 | D0X5XU |  |
0.186 | ||
| ENC001081 |  |
0.283 | D0Z8EX |  |
0.186 | ||
| ENC000944 |  |
0.282 | D0X7JN |  |
0.185 | ||
| ENC001016 |  |
0.282 | D03KXY |  |
0.183 | ||