Compound information
- Natural Products
- ZC2249810
- Molecular Formula
- C17H15N3O3S2
- Molecular Weight
- 373.05548334 g/mol
- Structure
-
- IUPAC Name
- 1-(4-phenylthiazol-2-yl)-3-(p-tolylsulfonyl)urea
- InChI
- InChI=1S/C17H15N3O3S2/c1-12-7-9-14(10-8-12)25(22,23)20-16(21)19-17-18-15(11-24-17)13-5-3-2-4-6-13/h2-11H,1H3,(H2,18,19,20,21)
- InChI Key
- HWIXNSOEXZSSRR-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)NC(=O)Nc2nc(-c3ccccc3)cs2)cc1
- Source
- ZINC000002290510
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 88.16 Å2 | LogP | 3.961 |
| LogS | -4.287 | LogD | 2.106 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.166 | Pgp substrate | 0.016 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.97 | Caco-2 | -4.786 |
| MDCK | -4.804 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 99.095 |
| VD | 0.487 | Fu | 2.53 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.882 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.26 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.615 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.89 | CYP2C9 inhibitor | 0.954 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.877 | CYP2E1 substrate | 0.427 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.112 | CL | 0.225 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.816 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.022 | Skin Sensitization | 0.149 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.094 | IGC50 | 3.611 |
| LC50FM | 3.442 | LC50DM | 4.005 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.281 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.646 | NR-Aromatase | 0.03 |
| NR-ER | 0.266 | NR-ER-LBD | 0.264 |
| NR-PPAR-gamma | 0.454 | SR-ARE | 0.588 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.016 |
| SR-MMP | 0.938 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.