NPs Basic Information
|
Name |
(5S)-5-[(S)-alpha-Hydroxybenzyl]tetrahydrofuran-2-one
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
(5S)-5-[(S)-hydroxy(phenyl)methyl]oxolan-2-one
|
|
| SMILES |
C1CC(=O)O[C@@H]1[C@H](C2=CC=CC=C2)O
|
|
| InChI |
InChI=1S/C11H12O3/c12-10-7-6-9(14-10)11(13)8-4-2-1-3-5-8/h1-5,9,11,13H,6-7H2/t9-,11-/m0/s1
|
|
| InChIKey |
XSLNGWVCABGHBH-ONGXEEELSA-N
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|
| Synonyms |
ZINC13462409; (5S)-5-[(S)-alpha-Hydroxybenzyl]tetrahydrofuran-2-one; (s)-dihydro-5-[(s)-hydroxyphenylmethyl]-2(3h)-furanone; 5(S)-[1-1(S)-hydroxyphenylmethyl)]dihydro-2(3H)-furanone
|
|
| CAS | NA | |
| PubChem CID | 92449354 | |
| 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: | 192.21 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.728 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.545 | MDCK Permeability: | 0.00003130 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.095 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.908 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.412 | Plasma Protein Binding (PPB): | 48.05% |
| Volume Distribution (VD): | 0.835 | Fu: | 38.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.076 | CYP1A2-substrate: | 0.079 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.311 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.217 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.254 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.329 |
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ADMET: Excretion
| Clearance (CL): | 12.912 | Half-life (T1/2): | 0.723 |
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ADMET: Toxicity
| hERG Blockers: | 0.065 | Human Hepatotoxicity (H-HT): | 0.152 |
| Drug-inuced Liver Injury (DILI): | 0.383 | AMES Toxicity: | 0.068 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.269 | Carcinogencity: | 0.482 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.547 |
| Respiratory Toxicity: | 0.031 |
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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 | ||
| ENC004714 |  |
1.000 | D00HHS |  |
0.377 | ||
| ENC000173 |  |
0.417 | D0LG8E |  |
0.377 | ||
| ENC004862 |  |
0.400 | D0D5GG |  |
0.351 | ||
| ENC001934 |  |
0.400 | D02PPN |  |
0.348 | ||
| ENC000191 |  |
0.383 | D02QCD |  |
0.343 | ||
| ENC001033 |  |
0.382 | D0E9WL |  |
0.342 | ||
| ENC004861 |  |
0.379 | D05VQI |  |
0.338 | ||
| ENC006142 |  |
0.370 | D0O5SZ |  |
0.333 | ||
| ENC002076 |  |
0.364 | D06BYV |  |
0.317 | ||
| ENC005254 |  |
0.362 | D0RD5W |  |
0.316 | ||