Compound information
- Natural Products
- ZC3133698
- Molecular Formula
- C20H14ClN3OS
- Molecular Weight
- 379.054610748 g/mol
- Structure
-
- IUPAC Name
- 1-(3-chlorophenyl)-3-[4-(2-naphthyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C20H14ClN3OS/c21-16-6-3-7-17(11-16)22-19(25)24-20-23-18(12-26-20)15-9-8-13-4-1-2-5-14(13)10-15/h1-12H,(H2,22,23,24,25)
- InChI Key
- VFXCYJWCWLXJAC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccc3ccccc3c2)cs1
- Source
- ZINC000003183510
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| 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 | 5.823 |
| LogS | -6.388 | LogD | 5.655 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.222 | Pgp substrate | 0.004 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.891 | Caco-2 | -4.889 |
| MDCK | -4.68 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 98.472 |
| VD | 1.019 | Fu | 2.164 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.878 |
| CYP2A6 substrate | 0.431 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.86 | CYP2C19 substrate | 0.895 |
| CYP2C8 substrate | 0.894 | CYP2C9 inhibitor | 0.306 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.908 |
| CYP2D6 substrate | 0.927 | CYP2E1 substrate | 0.765 |
| CYP3A4 inhibitor | 0.548 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.312 | CL | 5.375 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.151 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.054 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.178 | Skin Sensitization | 0.917 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.623 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.188 | IGC50 | 4.332 |
| LC50FM | 5.08 | LC50DM | 6.48 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.792 | NR-AR-LBD | 0.321 |
| NR-AhR | 0.99 | NR-Aromatase | 0.129 |
| NR-ER | 0.903 | NR-ER-LBD | 0.729 |
| NR-PPAR-gamma | 0.903 | SR-ARE | 0.911 |
| SR-ATAD5 | 0.83 | SR-HSE | 0.196 |
| SR-MMP | 0.968 | SR-p53 | 0.888 |
Similar covalent drugs
No similar covalent drugs found for this compound.