Compound information
- Natural Products
- ZC2817277
- Molecular Formula
- C17H15N3OS
- Molecular Weight
- 309.0935831 g/mol
- Structure
-
- IUPAC Name
- 1-phenyl-3-[4-(p-tolyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C17H15N3OS/c1-12-7-9-13(10-8-12)15-11-22-17(19-15)20-16(21)18-14-5-3-2-4-6-14/h2-11H,1H3,(H2,18,19,20,21)
- InChI Key
- BAAAYZPVZHPPPJ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1
- Source
- ZINC000001402773
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 4.637 |
| LogS | -5.171 | LogD | 5.204 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.387 | Pgp substrate | 0.004 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.809 | Caco-2 | -4.54 |
| MDCK | -4.634 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 98.138 |
| VD | 0.922 | Fu | 2.136 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.842 |
| CYP2A6 substrate | 0.581 | CYP2B6 substrate | 0.726 |
| CYP2C19 inhibitor | 0.872 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.883 | CYP2C9 inhibitor | 0.731 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.268 |
| CYP2D6 substrate | 0.932 | CYP2E1 substrate | 0.593 |
| CYP3A4 inhibitor | 0.205 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.324 | CL | 7.577 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.044 | Hepatotoxicity | 0.891 |
| Mutagenicity | 0.405 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.145 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.375 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.44 | IGC50 | 3.919 |
| LC50FM | 5.743 | LC50DM | 5.533 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.728 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.984 | NR-Aromatase | 0.056 |
| NR-ER | 0.885 | NR-ER-LBD | 0.613 |
| NR-PPAR-gamma | 0.77 | SR-ARE | 0.879 |
| SR-ATAD5 | 0.784 | SR-HSE | 0.123 |
| SR-MMP | 0.979 | SR-p53 | 0.766 |
Similar covalent drugs
No similar covalent drugs found for this compound.