Compound information
- Natural Products
- ZC2830548
- Molecular Formula
- C17H15N3OS
- Molecular Weight
- 309.0935831 g/mol
- Structure
-
- IUPAC Name
- 1-(4-phenylthiazol-2-yl)-3-(p-tolyl)urea
- InChI
- InChI=1S/C17H15N3OS/c1-12-7-9-14(10-8-12)18-16(21)20-17-19-15(11-22-17)13-5-3-2-4-6-13/h2-11H,1H3,(H2,18,19,20,21)
- InChI Key
- YYGBQPKVPOGMJC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)cs2)cc1
- Source
- ZINC000001415019
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 | 4.654 |
| LogS | -5.092 | LogD | 5.137 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.418 | Pgp substrate | 0.006 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.795 | Caco-2 | -4.615 |
| MDCK | -4.609 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 98.123 |
| VD | 0.945 | Fu | 2.153 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.973 | CYP1A2 substrate | 0.829 |
| CYP2A6 substrate | 0.558 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.847 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.875 | CYP2C9 inhibitor | 0.674 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.253 |
| CYP2D6 substrate | 0.933 | CYP2E1 substrate | 0.604 |
| CYP3A4 inhibitor | 0.22 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.316 | CL | 7.539 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.075 | Hepatotoxicity | 0.867 |
| Mutagenicity | 0.365 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.212 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.693 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.459 | IGC50 | 3.882 |
| LC50FM | 5.701 | LC50DM | 5.522 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.724 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.985 | NR-Aromatase | 0.054 |
| NR-ER | 0.876 | NR-ER-LBD | 0.557 |
| NR-PPAR-gamma | 0.758 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.782 | SR-HSE | 0.115 |
| SR-MMP | 0.98 | SR-p53 | 0.798 |
Similar covalent drugs
No similar covalent drugs found for this compound.