NPs Basic Information
|
Name |
α-acetylorcinol
|
| Molecular Formula | C9H10O3 | |
| IUPAC Name* |
1-(3,5-dihydroxyphenyl)propan-2-one
|
|
| SMILES |
CC(=O)Cc1cc(O)cc(O)c1
|
|
| InChI |
InChI=1S/C9H10O3/c1-6(10)2-7-3-8(11)5-9(12)4-7/h3-5,11-12H,2H2,1H3
|
|
| InChIKey |
RDFDQSKPVOIWGZ-UHFFFAOYSA-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: | 166.18 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.703 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.696 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.988 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.834 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.082 | Plasma Protein Binding (PPB): | 47.59% |
| Volume Distribution (VD): | 0.835 | Fu: | 57.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.593 | CYP1A2-substrate: | 0.441 |
| CYP2C19-inhibitor: | 0.134 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.096 | CYP2C9-substrate: | 0.923 |
| CYP2D6-inhibitor: | 0.224 | CYP2D6-substrate: | 0.776 |
| CYP3A4-inhibitor: | 0.176 | CYP3A4-substrate: | 0.228 |
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ADMET: Excretion
| Clearance (CL): | 16.13 | Half-life (T1/2): | 0.927 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.339 |
| Drug-inuced Liver Injury (DILI): | 0.183 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.057 | Maximum Recommended Daily Dose: | 0.208 |
| Skin Sensitization: | 0.87 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.734 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.045 |
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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 | ||
| ENC003024 |  |
0.561 | D07EXH |  |
0.474 | ||
| ENC000353 |  |
0.514 | D02UFG |  |
0.385 | ||
| ENC003023 |  |
0.474 | D0M8RC |  |
0.370 | ||
| ENC005214 |  |
0.436 | D0BA6T |  |
0.315 | ||
| ENC001618 |  |
0.393 | D0U0OT |  |
0.309 | ||
| ENC002370 |  |
0.392 | D08HVR |  |
0.302 | ||
| ENC000344 |  |
0.386 | D0P7JZ |  |
0.298 | ||
| ENC000674 |  |
0.370 | D04XEG |  |
0.292 | ||
| ENC002095 |  |
0.367 | D0Y6KO |  |
0.279 | ||
| ENC005580 |  |
0.364 | D0B3QM |  |
0.278 | ||