NPs Basic Information
|
Name |
Cyclopropanecarboxylic acid, 1-hydroxy-, (2,6-di-t-butyl-4-methylphenyl) ester
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| Molecular Formula | C19H28O3 | |
| IUPAC Name* |
(2,6-ditert-butyl-4-methylphenyl) 1-hydroxycyclopropane-1-carboxylate
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| SMILES |
CC1=CC(=C(C(=C1)C(C)(C)C)OC(=O)C2(CC2)O)C(C)(C)C
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| InChI |
InChI=1S/C19H28O3/c1-12-10-13(17(2,3)4)15(14(11-12)18(5,6)7)22-16(20)19(21)8-9-19/h10-11,21H,8-9H2,1-7H3
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|
| InChIKey |
OZFFVVYPWRQGML-UHFFFAOYSA-N
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| Synonyms |
2,6-Ditert-butyl-4-methylphenyl 1-hydroxycyclopropanecarboxylate #; Cyclopropanecarboxylic acid, 1-hydroxy-, (2,6-di-t-butyl-4-methylphenyl) ester
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|
| CAS | NA | |
| PubChem CID | 609652 | |
| 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: | 304.4 | ALogp: | 5.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.639 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.193 | MDCK Permeability: | 0.00001260 |
| Pgp-inhibitor: | 0.861 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.952 | 20% Bioavailability (F20%): | 0.926 |
| 30% Bioavailability (F30%): | 0.857 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.783 | Plasma Protein Binding (PPB): | 96.21% |
| Volume Distribution (VD): | 0.959 | Fu: | 5.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.53 | CYP1A2-substrate: | 0.783 |
| CYP2C19-inhibitor: | 0.709 | CYP2C19-substrate: | 0.867 |
| CYP2C9-inhibitor: | 0.511 | CYP2C9-substrate: | 0.798 |
| CYP2D6-inhibitor: | 0.582 | CYP2D6-substrate: | 0.832 |
| CYP3A4-inhibitor: | 0.511 | CYP3A4-substrate: | 0.543 |
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ADMET: Excretion
| Clearance (CL): | 4.97 | Half-life (T1/2): | 0.131 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.071 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.445 | Maximum Recommended Daily Dose: | 0.441 |
| Skin Sensitization: | 0.334 | Carcinogencity: | 0.069 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.831 |
| Respiratory Toxicity: | 0.903 |
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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 | ||
| ENC000610 |  |
0.574 | D0W7WC |  |
0.314 | ||
| ENC000346 |  |
0.477 | D01JFT |  |
0.287 | ||
| ENC000658 |  |
0.447 | D0H2DQ |  |
0.261 | ||
| ENC000708 |  |
0.435 | D09EBS |  |
0.259 | ||
| ENC000079 |  |
0.433 | D0Y4DY |  |
0.250 | ||
| ENC000725 |  |
0.433 | D07XYV |  |
0.240 | ||
| ENC000294 |  |
0.407 | D05VIX |  |
0.238 | ||
| ENC001398 |  |
0.384 | D0N0RU |  |
0.223 | ||
| ENC000611 |  |
0.382 | D06YPU |  |
0.218 | ||
| ENC000185 |  |
0.362 | D0L5FY |  |
0.213 | ||