NPs Basic Information
|
Name |
(S)-1-(4-Hydroxyphenyl)ethane-1,2-diol
|
| Molecular Formula | C8H10O3 | |
| IUPAC Name* |
(1S)-1-(4-hydroxyphenyl)ethane-1,2-diol
|
|
| SMILES |
C1=CC(=CC=C1[C@@H](CO)O)O
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|
| InChI |
InChI=1S/C8H10O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8-11H,5H2/t8-/m1/s1
|
|
| InChIKey |
VYRWCSXMABWFDW-MRVPVSSYSA-N
|
|
| Synonyms |
(S)-1-(4-Hydroxyphenyl)ethane-1,2-diol; HY-W087444A; CS-0373571; (+)-(s)-1-(4-hydroxyphenyl)ethane-1,2-diol
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|
| CAS | NA | |
| PubChem CID | 45083090 | |
| 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: | 154.16 | ALogp: | -0.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.59 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.523 | MDCK Permeability: | 0.00006820 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.705 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.978 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.287 | Plasma Protein Binding (PPB): | 22.87% |
| Volume Distribution (VD): | 1.971 | Fu: | 72.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.105 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.281 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.541 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.471 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.208 |
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ADMET: Excretion
| Clearance (CL): | 12.46 | Half-life (T1/2): | 0.837 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.638 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.413 | Carcinogencity: | 0.316 |
| Eye Corrosion: | 0.043 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.019 |
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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 | ||
| ENC001493 |  |
1.000 | D03UOT |  |
0.486 | ||
| ENC006123 |  |
0.523 | D0W1RY |  |
0.419 | ||
| ENC006122 |  |
0.500 | D01CRB |  |
0.413 | ||
| ENC000173 |  |
0.487 | D07MOX |  |
0.378 | ||
| ENC000350 |  |
0.487 | D0O6IU |  |
0.370 | ||
| ENC000086 |  |
0.444 | D00LFB |  |
0.369 | ||
| ENC001021 |  |
0.444 | D0B3QM |  |
0.367 | ||
| ENC000006 |  |
0.429 | D0U5QK |  |
0.364 | ||
| ENC000007 |  |
0.425 | D0O3FG |  |
0.361 | ||
| ENC000740 |  |
0.415 | D0Q9ON |  |
0.357 | ||