Compound information
- Natural Products
- ZC3062171
- Molecular Formula
- C20H15N3OS
- Molecular Weight
- 345.0935831 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(2-naphthyl)thiazol-2-yl]-3-phenyl-urea
- InChI
- InChI=1S/C20H15N3OS/c24-19(21-17-8-2-1-3-9-17)23-20-22-18(13-25-20)16-11-10-14-6-4-5-7-15(14)12-16/h1-13H,(H2,21,22,23,24)
- InChI Key
- CBWOJJPAZIPZFW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1nc(-c2ccc3ccccc3c2)cs1
- Source
- ZINC000001402784
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| 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 | 5.206 |
| LogS | -6.042 | LogD | 5.655 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.134 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.617 | Caco-2 | -4.794 |
| MDCK | -4.647 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 97.727 |
| VD | 1.12 | Fu | 2.183 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.973 | CYP1A2 substrate | 0.857 |
| CYP2A6 substrate | 0.499 | CYP2B6 substrate | 0.785 |
| CYP2C19 inhibitor | 0.835 | CYP2C19 substrate | 0.734 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.589 |
| CYP2C9 substrate | 0.653 | CYP2D6 inhibitor | 0.382 |
| CYP2D6 substrate | 0.874 | CYP2E1 substrate | 0.666 |
| CYP3A4 inhibitor | 0.262 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.409 | CL | 6.398 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.176 | Hepatotoxicity | 0.932 |
| Mutagenicity | 0.158 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.148 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.068 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.671 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.017 | IGC50 | 4.373 |
| LC50FM | 5.576 | LC50DM | 5.403 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.801 | NR-AR-LBD | 0.32 |
| NR-AhR | 0.99 | NR-Aromatase | 0.078 |
| NR-ER | 0.917 | NR-ER-LBD | 0.75 |
| NR-PPAR-gamma | 0.888 | SR-ARE | 0.919 |
| SR-ATAD5 | 0.836 | SR-HSE | 0.207 |
| SR-MMP | 0.959 | SR-p53 | 0.874 |
Similar covalent drugs
No similar covalent drugs found for this compound.