Compound information
- Natural Products
- ZC3106871
- Molecular Formula
- C19H14ClFN2OS
- Molecular Weight
- 372.049939968 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-chlorophenyl)thiazol-2-yl]-1-(4-fluorophenyl)cyclopropanecarboxamide
- InChI
- InChI=1S/C19H14ClFN2OS/c20-15-4-2-1-3-14(15)16-11-25-18(22-16)23-17(24)19(9-10-19)12-5-7-13(21)8-6-12/h1-8,11H,9-10H2,(H,22,23,24)
- InChI Key
- CRXZYTBXSBGGTO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccccc2Cl)cs1)C1(c2ccc(F)cc2)CC1
- Source
- ZINC000040058779
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 4.913 |
| LogS | -5.649 | LogD | 5.237 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.167 |
| HIA | 0.958 | F20 % | 0.992 |
| F30 % | 0.978 | Caco-2 | -4.565 |
| MDCK | -4.571 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.093 | PPB | 99.273 |
| VD | 1.671 | Fu | 2.186 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.736 |
| CYP2A6 substrate | 0.72 | CYP2B6 substrate | 0.769 |
| CYP2C19 inhibitor | 0.929 | CYP2C19 substrate | 0.936 |
| CYP2C8 substrate | 0.92 | CYP2C9 inhibitor | 0.953 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.201 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.512 |
| CYP3A4 inhibitor | 0.647 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.014 | CL | 4.171 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.883 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.052 |
| FDAMDD | 0.621 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.464 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.365 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 3.119 | IGC50 | 3.742 |
| LC50FM | 4.683 | LC50DM | 6.413 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.799 | NR-AR-LBD | 0.333 |
| NR-AhR | 0.947 | NR-Aromatase | 0.472 |
| NR-ER | 0.879 | NR-ER-LBD | 0.731 |
| NR-PPAR-gamma | 0.928 | SR-ARE | 0.82 |
| SR-ATAD5 | 0.844 | SR-HSE | 0.501 |
| SR-MMP | 0.973 | SR-p53 | 0.89 |
Similar covalent drugs
No similar covalent drugs found for this compound.