NPs Basic Information
|
Name |
4-(3-Hydroxy-5-methylphenoxy)-2-(2-hydroxyethyl)-6-methylphenol
|
| Molecular Formula | C16H18O4 | |
| IUPAC Name* |
2-(2-hydroxyethyl)-4-(3-hydroxy-5-methylphenoxy)-6-methylphenol
|
|
| SMILES |
Cc1cc(O)cc(Oc2cc(C)c(O)c(CCO)c2)c1
|
|
| InChI |
InChI=1S/C16H18O4/c1-10-5-13(18)9-14(6-10)20-15-7-11(2)16(19)12(8-15)3-4-17/h5-9,17-19H,3-4H2,1-2H3
|
|
| InChIKey |
CZUBRDDFHWCKPW-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| 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: | 274.32 | ALogp: | 3.0 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.792 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.971 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.053 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.996 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.04 | Plasma Protein Binding (PPB): | 95.97% |
| Volume Distribution (VD): | 0.417 | Fu: | 3.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.913 | CYP1A2-substrate: | 0.871 |
| CYP2C19-inhibitor: | 0.288 | CYP2C19-substrate: | 0.11 |
| CYP2C9-inhibitor: | 0.258 | CYP2C9-substrate: | 0.885 |
| CYP2D6-inhibitor: | 0.804 | CYP2D6-substrate: | 0.871 |
| CYP3A4-inhibitor: | 0.221 | CYP3A4-substrate: | 0.246 |
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ADMET: Excretion
| Clearance (CL): | 13.83 | Half-life (T1/2): | 0.93 |
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ADMET: Toxicity
| hERG Blockers: | 0.066 | Human Hepatotoxicity (H-HT): | 0.058 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.163 | Maximum Recommended Daily Dose: | 0.959 |
| Skin Sensitization: | 0.958 | Carcinogencity: | 0.433 |
| Eye Corrosion: | 0.058 | Eye Irritation: | 0.956 |
| Respiratory Toxicity: | 0.209 |
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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 | ||
| ENC005289 |  |
0.766 | D07MGA |  |
0.261 | ||
| ENC005291 |  |
0.681 | D04AIT |  |
0.256 | ||
| ENC005402 |  |
0.603 | D07EXH |  |
0.254 | ||
| ENC004643 |  |
0.594 | D03TPR |  |
0.253 | ||
| ENC002445 |  |
0.594 | D06RGG |  |
0.253 | ||
| ENC002944 |  |
0.577 | D0S5CH |  |
0.250 | ||
| ENC000979 |  |
0.574 | D0K8KX |  |
0.250 | ||
| ENC005185 |  |
0.506 | D02UFG |  |
0.250 | ||
| ENC003317 |  |
0.500 | D04XEG |  |
0.247 | ||
| ENC002964 |  |
0.494 | D0M8RC |  |
0.244 | ||