NPs Basic Information
|
Name |
1-(3,5-Dihydroxyphenyl)-2-propanol
|
| Molecular Formula | C9H12O3 | |
| IUPAC Name* |
5-(2-hydroxypropyl)benzene-1,3-diol
|
|
| SMILES |
CC(CC1=CC(=CC(=C1)O)O)O
|
|
| InChI |
InChI=1S/C9H12O3/c1-6(10)2-7-3-8(11)5-9(12)4-7/h3-6,10-12H,2H2,1H3
|
|
| InChIKey |
AIISKGPIMSRMOR-UHFFFAOYSA-N
|
|
| Synonyms |
Orcinotriol; 1-(3,5-Dihydroxyphenyl)-2-propanol; BS-1271
|
|
| CAS | NA | |
| PubChem CID | 85247152 | |
| 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: | 168.19 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.626 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.567 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.231 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.983 |
| 30% Bioavailability (F30%): | 0.978 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.084 | Plasma Protein Binding (PPB): | 40.47% |
| Volume Distribution (VD): | 2.53 | Fu: | 61.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.772 | CYP1A2-substrate: | 0.518 |
| CYP2C19-inhibitor: | 0.102 | CYP2C19-substrate: | 0.102 |
| CYP2C9-inhibitor: | 0.053 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.256 | CYP2D6-substrate: | 0.663 |
| CYP3A4-inhibitor: | 0.143 | CYP3A4-substrate: | 0.208 |
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ADMET: Excretion
| Clearance (CL): | 14.937 | Half-life (T1/2): | 0.888 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.109 |
| Drug-inuced Liver Injury (DILI): | 0.028 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.466 |
| Skin Sensitization: | 0.873 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.125 | Eye Irritation: | 0.972 |
| Respiratory Toxicity: | 0.044 |
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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 | ||
| ENC005631 |  |
0.561 | D07EXH |  |
0.514 | ||
| ENC000353 |  |
0.514 | D02UFG |  |
0.500 | ||
| ENC003023 |  |
0.474 | D0M8RC |  |
0.451 | ||
| ENC001569 |  |
0.444 | D04XEG |  |
0.388 | ||
| ENC004556 |  |
0.444 | D04PHC |  |
0.314 | ||
| ENC005214 |  |
0.411 | D0I8FI |  |
0.309 | ||
| ENC006070 |  |
0.393 | D07MOX |  |
0.306 | ||
| ENC005306 |  |
0.393 | D08HVR |  |
0.302 | ||
| ENC001620 |  |
0.393 | D0W1RY |  |
0.286 | ||
| ENC005179 |  |
0.393 | D0U0OT |  |
0.286 | ||