Compound information
- Natural Products
- ZC1828782
- Molecular Formula
- C18H18FN3O2S
- Molecular Weight
- 359.110376036 g/mol
- Structure
-
- IUPAC Name
- N-[4-(2-fluorophenyl)thiazol-2-yl]-1-prop-2-enoyl-piperidine-4-carboxamide
- InChI
- InChI=1S/C18H18FN3O2S/c1-2-16(23)22-9-7-12(8-10-22)17(24)21-18-20-15(11-25-18)13-5-3-4-6-14(13)19/h2-6,11-12H,1,7-10H2,(H,20,21,24)
- InChI Key
- NMHPPDJDKSNLEA-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3F)cs2)CC1
- Source
- ZINC001875371058
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 62.3 Å2 | LogP | 3.247 |
| LogS | -4.75 | LogD | 4.214 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.982 | Pgp substrate | 0.012 |
| HIA | 0.957 | F20 % | 0.993 |
| F30 % | 0.118 | Caco-2 | -4.639 |
| MDCK | -4.704 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.089 | PPB | 96.616 |
| VD | 1.105 | Fu | 1.424 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.231 | CYP1A2 substrate | 0.502 |
| CYP2A6 substrate | 0.519 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.794 | CYP2C19 substrate | 0.669 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.814 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.329 |
| CYP3A4 inhibitor | 0.306 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.083 | CL | 2.585 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.184 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.142 |
| FDAMDD | 0.417 | Skin Sensitization | 0.617 |
| Carcinogenicity | 0.541 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.042 | Respiratory Toxicity | 0.114 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.659 | IGC50 | 3.717 |
| LC50FM | -0.244 | LC50DM | 4.623 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.711 | NR-AR-LBD | 0.794 |
| NR-AhR | 0.869 | NR-Aromatase | 0.067 |
| NR-ER | 0.747 | NR-ER-LBD | 0.606 |
| NR-PPAR-gamma | 0.926 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.889 | SR-HSE | 0.717 |
| SR-MMP | 0.927 | SR-p53 | 0.83 |
Similar covalent drugs
No similar covalent drugs found for this compound.