Compound information
- Natural Products
- ZC2557621
- Molecular Formula
- C18H20ClN3OS
- Molecular Weight
- 361.10156094 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-chlorophenyl)thiazol-2-yl]-1-cyclopropyl-piperidine-4-carboxamide
- InChI
- InChI=1S/C18H20ClN3OS/c19-15-4-2-1-3-14(15)16-11-24-18(20-16)21-17(23)12-7-9-22(10-8-12)13-5-6-13/h1-4,11-13H,5-10H2,(H,20,21,23)
- InChI Key
- ICBXXKNAJGMXQJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccccc2Cl)cs1)C1CCN(C2CC2)CC1
- Source
- ZINC000195266833
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 4.05 |
| LogS | -4.896 | LogD | 4.81 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.986 | Pgp substrate | 0.342 |
| HIA | 0.951 | F20 % | 0.992 |
| F30 % | 0.736 | Caco-2 | -4.779 |
| MDCK | -4.676 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.106 | PPB | 92.022 |
| VD | 2.161 | Fu | 1.251 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.673 | CYP1A2 substrate | 0.492 |
| CYP2A6 substrate | 0.374 | CYP2B6 substrate | 0.736 |
| CYP2C19 inhibitor | 0.465 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.605 | CYP2C9 inhibitor | 0.104 |
| CYP2C9 substrate | 0.918 | CYP2D6 inhibitor | 0.974 |
| CYP2D6 substrate | 0.964 | CYP2E1 substrate | 0.172 |
| CYP3A4 inhibitor | 0.357 | CYP3A4 substrate | 0.965 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.018 | CL | 3.822 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.923 | Hepatotoxicity | 0.141 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.598 |
| FDAMDD | 0.424 | Skin Sensitization | 0.063 |
| Carcinogenicity | 0.091 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.27 | IGC50 | 3.307 |
| LC50FM | -4.318 | LC50DM | 2.627 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.721 | NR-AR-LBD | 0.359 |
| NR-AhR | 0.944 | NR-Aromatase | 0.033 |
| NR-ER | 0.372 | NR-ER-LBD | 0.432 |
| NR-PPAR-gamma | 0.443 | SR-ARE | 0.724 |
| SR-ATAD5 | 0.707 | SR-HSE | 0.506 |
| SR-MMP | 0.69 | SR-p53 | 0.425 |
Similar covalent drugs
No similar covalent drugs found for this compound.