Compound information
- Natural Products
- ZC2443255
- Molecular Formula
- C17H16FN3O2S
- Molecular Weight
- 345.094725972 g/mol
- Structure
-
- IUPAC Name
- 1-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C17H16FN3O2S/c1-10-13(18)7-8-14-15(10)20-17(24-14)21-16(22)19-9-11-3-5-12(23-2)6-4-11/h3-8H,9H2,1-2H3,(H2,19,20,21,22)
- InChI Key
- WAQOQBIMXCQLJE-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2nc3c(C)c(F)ccc3s2)cc1
- Source
- ZINC000084040893
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 3.898 |
| LogS | -5.184 | LogD | 4.286 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.976 | Pgp substrate | 0.833 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.284 | Caco-2 | -4.755 |
| MDCK | -4.715 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.047 | PPB | 100.19 |
| VD | 0.53 | Fu | 2.095 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.874 |
| CYP2A6 substrate | 0.63 | CYP2B6 substrate | 0.76 |
| CYP2C19 inhibitor | 0.832 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.882 | CYP2C9 inhibitor | 0.948 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.15 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.772 |
| CYP3A4 inhibitor | 0.9 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.207 | CL | 8.56 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.064 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.349 | Skin Sensitization | 0.695 |
| Carcinogenicity | 0.841 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.207 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.002 | IGC50 | 4.039 |
| LC50FM | 4.656 | LC50DM | 5.983 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.666 | NR-AR-LBD | 0.45 |
| NR-AhR | 0.988 | NR-Aromatase | 0.042 |
| NR-ER | 0.699 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.733 | SR-ARE | 0.81 |
| SR-ATAD5 | 0.788 | SR-HSE | 0.064 |
| SR-MMP | 0.936 | SR-p53 | 0.79 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.