Compound information
- Natural Products
- ZC3089509
- Molecular Formula
- C17H14BrN3OS
- Molecular Weight
- 387.004095168 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(4-bromophenyl)thiazol-2-yl]-3-(p-tolyl)urea
- InChI
- InChI=1S/C17H14BrN3OS/c1-11-2-8-14(9-3-11)19-16(22)21-17-20-15(10-23-17)12-4-6-13(18)7-5-12/h2-10H,1H3,(H2,19,20,21,22)
- InChI Key
- CUMISIFOWXQVMW-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1
- Source
- ZINC000000999946
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 54.02 Å2 | LogP | 5.315 |
| LogS | -5.895 | LogD | 5.204 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.508 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.929 | Caco-2 | -4.623 |
| MDCK | -4.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 99.01 |
| VD | 0.937 | Fu | 2.39 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.934 | CYP1A2 substrate | 0.846 |
| CYP2A6 substrate | 0.499 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.737 | CYP2C19 substrate | 0.916 |
| CYP2C8 substrate | 0.945 | CYP2C9 inhibitor | 0.341 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.187 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.553 |
| CYP3A4 inhibitor | 0.229 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.19 | CL | 4.783 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.221 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.05 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.487 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.232 | IGC50 | 4.29 |
| LC50FM | 5.654 | LC50DM | 7.014 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.715 | NR-AR-LBD | 0.307 |
| NR-AhR | 0.985 | NR-Aromatase | 0.072 |
| NR-ER | 0.856 | NR-ER-LBD | 0.656 |
| NR-PPAR-gamma | 0.84 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.779 | SR-HSE | 0.134 |
| SR-MMP | 0.983 | SR-p53 | 0.826 |
Similar covalent drugs
No similar covalent drugs found for this compound.