Compound information
- Natural Products
- ZC1686767
- Molecular Formula
- C14H13FN2O2S
- Molecular Weight
- 292.068176876 g/mol
- Structure
-
- IUPAC Name
- N-[4-(5-fluoro-2-methoxy-phenyl)thiazol-2-yl]cyclopropanecarboxamide
- InChI
- InChI=1S/C14H13FN2O2S/c1-19-12-5-4-9(15)6-10(12)11-7-20-14(16-11)17-13(18)8-2-3-8/h4-8H,2-3H2,1H3,(H,16,17,18)
- InChI Key
- LJKYFKAUUMQLIU-UHFFFAOYSA-N
- SMILES
- COc1ccc(F)cc1-c1csc(NC(=O)C2CC2)n1
- Source
- ZINC000040535870
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 3.461 |
| LogS | -4.552 | LogD | 3.979 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.73 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.954 | Caco-2 | -4.554 |
| MDCK | -4.82 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.282 | PPB | 89.06 |
| VD | 1.442 | Fu | 1.645 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.665 |
| CYP2A6 substrate | 0.67 | CYP2B6 substrate | 0.767 |
| CYP2C19 inhibitor | 0.903 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.929 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.736 | CYP2E1 substrate | 0.33 |
| CYP3A4 inhibitor | 0.454 | CYP3A4 substrate | 0.787 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.078 | CL | 7.29 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.447 |
| Mutagenicity | 0.697 | Rat Oral Acute Toxicity | 0.111 |
| FDAMDD | 0.076 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.509 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.238 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.088 | IGC50 | 2.996 |
| LC50FM | 4.273 | LC50DM | 5.922 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.842 | NR-AR-LBD | 0.364 |
| NR-AhR | 0.966 | NR-Aromatase | 0.333 |
| NR-ER | 0.816 | NR-ER-LBD | 0.476 |
| NR-PPAR-gamma | 0.826 | SR-ARE | 0.822 |
| SR-ATAD5 | 0.842 | SR-HSE | 0.427 |
| SR-MMP | 0.965 | SR-p53 | 0.763 |
Similar covalent drugs
No similar covalent drugs found for this compound.