NPs Basic Information
|
Name |
3-(2-(1-hydroxy-1-methyl-ethyl)-6-methyl-2,3-dihydrobenzofuran-4-yloxy)-5-methylphenol
|
| Molecular Formula | C19H22O4 | |
| IUPAC Name* |
3-[[2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-4-yl]oxy]-5-methylphenol
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|
| SMILES |
Cc1cc(O)cc(Oc2cc(C)cc3c2CC(C(C)(C)O)O3)c1
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|
| InChI |
InChI=1S/C19H22O4/c1-11-5-13(20)9-14(6-11)22-16-7-12(2)8-17-15(16)10-18(23-17)19(3,4)21/h5-9,18,20-21H,10H2,1-4H3
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|
| InChIKey |
NXECJMZOUKKGPN-UHFFFAOYSA-N
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|
| 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: | 314.38 | ALogp: | 3.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.873 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.806 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.09 |
| 30% Bioavailability (F30%): | 0.036 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.042 | Plasma Protein Binding (PPB): | 98.52% |
| Volume Distribution (VD): | 0.592 | Fu: | 1.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.393 | CYP1A2-substrate: | 0.464 |
| CYP2C19-inhibitor: | 0.492 | CYP2C19-substrate: | 0.619 |
| CYP2C9-inhibitor: | 0.216 | CYP2C9-substrate: | 0.937 |
| CYP2D6-inhibitor: | 0.902 | CYP2D6-substrate: | 0.879 |
| CYP3A4-inhibitor: | 0.185 | CYP3A4-substrate: | 0.451 |
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ADMET: Excretion
| Clearance (CL): | 11.346 | Half-life (T1/2): | 0.816 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.025 |
| Drug-inuced Liver Injury (DILI): | 0.06 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.937 |
| Skin Sensitization: | 0.653 | Carcinogencity: | 0.09 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.424 |
| Respiratory Toxicity: | 0.23 |
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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 | ||
| ENC004151 |  |
0.792 | D07MGA |  |
0.305 | ||
| ENC004164 |  |
0.512 | D0S5CH |  |
0.301 | ||
| ENC002962 |  |
0.512 | D04UTT |  |
0.259 | ||
| ENC005185 |  |
0.494 | D0M8RC |  |
0.235 | ||
| ENC002445 |  |
0.486 | D05VIX |  |
0.233 | ||
| ENC002963 |  |
0.477 | D06GCK |  |
0.222 | ||
| ENC003608 |  |
0.467 | D04AIT |  |
0.222 | ||
| ENC002964 |  |
0.464 | D09EBS |  |
0.213 | ||
| ENC000979 |  |
0.456 | D0B0AX |  |
0.212 | ||
| ENC002965 |  |
0.453 | D0AZ8C |  |
0.211 | ||