Compound information
- Natural Products
- ZC3038762
- Molecular Formula
- C18H17N3OS
- Molecular Weight
- 323.109233164 g/mol
- Structure
-
- IUPAC Name
- 1-(5-methyl-4-phenyl-thiazol-2-yl)-3-(p-tolyl)urea
- InChI
- InChI=1S/C18H17N3OS/c1-12-8-10-15(11-9-12)19-17(22)21-18-20-16(13(2)23-18)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,19,20,21,22)
- InChI Key
- JGBIUWCBWQIMPH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2nc(-c3ccccc3)c(C)s2)cc1
- Source
- ZINC000002761595
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | 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 | 4.623 |
| LogS | -5.231 | LogD | 5.128 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.12 | Pgp substrate | 0.258 |
| HIA | 0.973 | F20 % | 0.99 |
| F30 % | 0.899 | Caco-2 | -4.643 |
| MDCK | -4.606 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.057 | PPB | 99.393 |
| VD | 0.952 | Fu | 2.255 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.855 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.95 | CYP2C19 substrate | 0.906 |
| CYP2C8 substrate | 0.9 | CYP2C9 inhibitor | 0.754 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.285 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.676 |
| CYP3A4 inhibitor | 0.199 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.348 | CL | 9.188 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.784 |
| Mutagenicity | 0.021 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.175 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.614 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.515 | IGC50 | 4.208 |
| LC50FM | 5.801 | LC50DM | 5.721 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.687 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.985 | NR-Aromatase | 0.056 |
| NR-ER | 0.835 | NR-ER-LBD | 0.498 |
| NR-PPAR-gamma | 0.724 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.732 | SR-HSE | 0.103 |
| SR-MMP | 0.969 | SR-p53 | 0.794 |
Similar covalent drugs
No similar covalent drugs found for this compound.