Compound information
- Natural Products
- ZC813331
- Molecular Formula
- C14H16N4OS
- Molecular Weight
- 288.104482132 g/mol
- Structure
-
- IUPAC Name
- N-(1-phenylpyrazol-4-yl)thiomorpholine-4-carboxamide
- InChI
- InChI=1S/C14H16N4OS/c19-14(17-6-8-20-9-7-17)16-12-10-15-18(11-12)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,16,19)
- InChI Key
- MECKZPZMYXBGFF-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cnn(-c2ccccc2)c1)N1CCSCC1
- Source
- ZINC000072294529
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.16 Å2 | LogP | 2.418 |
| LogS | -3.344 | LogD | 2.741 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.092 | Pgp substrate | 0.03 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.842 | Caco-2 | -4.739 |
| MDCK | -5.623 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.275 | PPB | 91.818 |
| VD | 0.909 | Fu | 0.902 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.982 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.64 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.267 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.611 | CYP2C9 inhibitor | 0.362 |
| CYP2C9 substrate | 0.077 | CYP2D6 inhibitor | 0.066 |
| CYP2D6 substrate | 0.869 | CYP2E1 substrate | 0.899 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.783 | CL | 9.063 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.75 | Hepatotoxicity | 0.889 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.249 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.955 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.125 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.46 | IGC50 | 3.135 |
| LC50FM | 0.102 | LC50DM | -2.804 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.838 | NR-Aromatase | 0.39 |
| NR-ER | 0.745 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.33 | SR-ARE | 0.801 |
| SR-ATAD5 | 0.698 | SR-HSE | 0.134 |
| SR-MMP | 0.183 | SR-p53 | 0.634 |
Similar covalent drugs
No similar covalent drugs found for this compound.