Compound information
- Natural Products
- ZC3131718
- Molecular Formula
- C20H14ClN3OS
- Molecular Weight
- 379.054610748 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-3-[4-(2-naphthyl)thiazol-2-yl]urea
- InChI
- InChI=1S/C20H14ClN3OS/c21-16-7-9-17(10-8-16)22-19(25)24-20-23-18(12-26-20)15-6-5-13-3-1-2-4-14(13)11-15/h1-12H,(H2,22,23,24,25)
- InChI Key
- LTXCXXCMBDICJL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccc3ccccc3c2)cs1
- Source
- ZINC000003182504
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 | 5.799 |
| LogS | -6.403 | LogD | 5.498 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.272 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.823 | Caco-2 | -4.854 |
| MDCK | -4.652 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 97.906 |
| VD | 1.006 | Fu | 2.105 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.93 | CYP1A2 substrate | 0.854 |
| CYP2A6 substrate | 0.469 | CYP2B6 substrate | 0.752 |
| CYP2C19 inhibitor | 0.641 | CYP2C19 substrate | 0.818 |
| CYP2C8 substrate | 0.896 | CYP2C9 inhibitor | 0.21 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.494 |
| CYP2D6 substrate | 0.946 | CYP2E1 substrate | 0.609 |
| CYP3A4 inhibitor | 0.15 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.252 | CL | 5.412 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.179 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.259 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.163 | Skin Sensitization | 0.714 |
| Carcinogenicity | 0.165 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.602 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.43 | IGC50 | 4.342 |
| LC50FM | 4.675 | LC50DM | 6.719 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.786 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.991 | NR-Aromatase | 0.219 |
| NR-ER | 0.899 | NR-ER-LBD | 0.77 |
| NR-PPAR-gamma | 0.912 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.832 | SR-HSE | 0.228 |
| SR-MMP | 0.971 | SR-p53 | 0.908 |
Similar covalent drugs
No similar covalent drugs found for this compound.