Compound information
- Natural Products
- ZC2137815
- Molecular Formula
- C18H20FN3OS
- Molecular Weight
- 345.13111148 g/mol
- Structure
-
- IUPAC Name
- 1-cyclopropyl-N-[4-(2-fluorophenyl)thiazol-2-yl]piperidine-4-carboxamide
- InChI
- InChI=1S/C18H20FN3OS/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
- MSEAKHCZMTWRSB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1nc(-c2ccccc2F)cs1)C1CCN(C2CC2)CC1
- Source
- ZINC000195373884
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 | 3.801 |
| LogS | -4.479 | LogD | 4.699 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.984 | Pgp substrate | 0.304 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.741 | Caco-2 | -4.753 |
| MDCK | -4.673 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.106 | PPB | 86.046 |
| VD | 2.0 | Fu | 1.013 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.363 | CYP1A2 substrate | 0.491 |
| CYP2A6 substrate | 0.366 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.347 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.095 |
| CYP2C9 substrate | 0.925 | CYP2D6 inhibitor | 0.965 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.175 |
| CYP3A4 inhibitor | 0.245 | CYP3A4 substrate | 0.961 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.016 | CL | 3.966 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.771 | Hepatotoxicity | 0.173 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.628 |
| FDAMDD | 0.612 | Skin Sensitization | 0.136 |
| Carcinogenicity | 0.122 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.259 | IGC50 | 3.134 |
| LC50FM | -5.893 | LC50DM | 1.817 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.718 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.911 | NR-Aromatase | 0.029 |
| NR-ER | 0.36 | NR-ER-LBD | 0.386 |
| NR-PPAR-gamma | 0.429 | SR-ARE | 0.451 |
| SR-ATAD5 | 0.668 | SR-HSE | 0.272 |
| SR-MMP | 0.463 | SR-p53 | 0.268 |
Similar covalent drugs
No similar covalent drugs found for this compound.