Compound information
- Natural Products
- ZC3135421
- Molecular Formula
- C19H14Cl2N2OS
- Molecular Weight
- 388.020389428 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-N-[4-(2-chlorophenyl)thiazol-2-yl]cyclopropanecarboxamide
- InChI
- InChI=1S/C19H14Cl2N2OS/c20-13-7-5-12(6-8-13)19(9-10-19)17(24)23-18-22-16(11-25-18)14-3-1-2-4-15(14)21/h1-8,11H,9-10H2,(H,22,23,24)
- InChI Key
- KPLPPZLVVBXTMB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccccc2Cl)cs1)C1(c2ccc(Cl)cc2)CC1
- Source
- ZINC000003328417
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 | 5.389 |
| LogS | -5.986 | LogD | 5.159 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.024 |
| HIA | 0.958 | F20 % | 0.992 |
| F30 % | 0.968 | Caco-2 | -4.555 |
| MDCK | -4.563 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.024 | PPB | 98.627 |
| VD | 1.569 | Fu | 2.173 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.747 |
| CYP2A6 substrate | 0.756 | CYP2B6 substrate | 0.787 |
| CYP2C19 inhibitor | 0.954 | CYP2C19 substrate | 0.945 |
| CYP2C8 substrate | 0.917 | CYP2C9 inhibitor | 0.97 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.521 |
| CYP2D6 substrate | 0.946 | CYP2E1 substrate | 0.533 |
| CYP3A4 inhibitor | 0.611 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.02 | CL | 3.874 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.841 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.453 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.274 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.378 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 3.352 | IGC50 | 4.127 |
| LC50FM | 5.187 | LC50DM | 6.392 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.715 | NR-AR-LBD | 0.367 |
| NR-AhR | 0.951 | NR-Aromatase | 0.578 |
| NR-ER | 0.882 | NR-ER-LBD | 0.754 |
| NR-PPAR-gamma | 0.935 | SR-ARE | 0.821 |
| SR-ATAD5 | 0.846 | SR-HSE | 0.663 |
| SR-MMP | 0.978 | SR-p53 | 0.907 |
Similar covalent drugs
No similar covalent drugs found for this compound.