Compound information
- Natural Products
- ZC2852610
- Molecular Formula
- C14H11Cl3N2OS
- Molecular Weight
- 359.965767012 g/mol
- Structure
-
- IUPAC Name
- (1S)-2,2-dichloro-N-[4-(2-chlorophenyl)thiazol-2-yl]-1-methyl-cyclopropanecarboxamide
- InChI
- InChI=1S/C14H11Cl3N2OS/c1-13(7-14(13,16)17)11(20)19-12-18-10(6-21-12)8-4-2-3-5-9(8)15/h2-6H,7H2,1H3,(H,18,19,20)/t13-/m0/s1
- InChI Key
- MVZXUWNIXFZMJE-ZDUSSCGKSA-N
- SMILES
- C[C@@]1(C(=O)Nc2nc(-c3ccccc3Cl)cs2)CC1(Cl)Cl
- Source
- ZINC000002103587
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 5.047 |
| LogS | -5.662 | LogD | 4.807 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.925 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.856 |
| F30 % | 0.245 | Caco-2 | -4.634 |
| MDCK | -4.514 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 97.744 |
| VD | 3.563 | Fu | 2.006 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.579 | CYP1A2 substrate | 0.529 |
| CYP2A6 substrate | 0.806 | CYP2B6 substrate | 0.779 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.685 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.946 |
| CYP2C9 substrate | 0.747 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.27 | CYP2E1 substrate | 0.612 |
| CYP3A4 inhibitor | 0.291 | CYP3A4 substrate | 0.727 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.132 | CL | 9.216 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.685 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.111 |
| FDAMDD | 0.215 | Skin Sensitization | 0.269 |
| Carcinogenicity | 0.227 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.721 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.837 | IGC50 | 3.703 |
| LC50FM | 6.281 | LC50DM | 6.112 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.911 | NR-AR-LBD | 0.69 |
| NR-AhR | 0.949 | NR-Aromatase | 0.803 |
| NR-ER | 0.774 | NR-ER-LBD | 0.757 |
| NR-PPAR-gamma | 0.909 | SR-ARE | 0.941 |
| SR-ATAD5 | 0.916 | SR-HSE | 0.834 |
| SR-MMP | 0.981 | SR-p53 | 0.927 |
Similar covalent drugs
No similar covalent drugs found for this compound.