Compound information
- Natural Products
- ZC2121413
- Molecular Formula
- C14H15F2N3OS
- Molecular Weight
- 311.09038954 g/mol
- Structure
-
- IUPAC Name
- 1-(2,2-difluoroethyl)-1-ethyl-3-(5-phenylthiazol-2-yl)urea
- InChI
- InChI=1S/C14H15F2N3OS/c1-2-19(9-12(15)16)14(20)18-13-17-8-11(21-13)10-6-4-3-5-7-10/h3-8,12H,2,9H2,1H3,(H,17,18,20)
- InChI Key
- JZBCPBVPYYRGSV-UHFFFAOYSA-N
- SMILES
- CCN(CC(F)F)C(=O)Nc1ncc(-c2ccccc2)s1
- Source
- ZINC000253424714
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 3.62 |
| LogS | -4.5 | LogD | 4.057 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.069 | Pgp substrate | 0.014 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.924 | Caco-2 | -4.386 |
| MDCK | -4.54 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.233 | PPB | 94.455 |
| VD | 0.872 | Fu | 1.477 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.654 | CYP2B6 substrate | 0.795 |
| CYP2C19 inhibitor | 0.918 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.759 | CYP2C9 inhibitor | 0.952 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.802 |
| CYP3A4 inhibitor | 0.062 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.303 | CL | 8.358 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.501 |
| Mutagenicity | 0.069 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.159 | Skin Sensitization | 0.903 |
| Carcinogenicity | 0.567 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.857 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.243 | IGC50 | 3.406 |
| LC50FM | 5.027 | LC50DM | 3.083 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.716 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.97 | NR-Aromatase | 0.152 |
| NR-ER | 0.642 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.745 | SR-ARE | 0.603 |
| SR-ATAD5 | 0.787 | SR-HSE | 0.147 |
| SR-MMP | 0.855 | SR-p53 | 0.469 |
Similar covalent drugs
No similar covalent drugs found for this compound.