Compound information
- Natural Products
- ZC2357272
- Molecular Formula
- C16H14FN3OS
- Molecular Weight
- 315.084161288 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-fluorophenyl)methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
- InChI
- InChI=1S/C16H14FN3OS/c1-10-19-14-7-6-13(8-15(14)22-10)20-16(21)18-9-11-2-4-12(17)5-3-11/h2-8H,9H2,1H3,(H2,18,20,21)
- InChI Key
- VSVBHUXGQFXOLC-UHFFFAOYSA-N
- SMILES
- Cc1nc2ccc(NC(=O)NCc3ccc(F)cc3)cc2s1
- Source
- ZINC000032923850
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 3.56 |
| LogS | -4.539 | LogD | 3.607 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.526 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.949 | Caco-2 | -4.8 |
| MDCK | -4.947 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.694 | PPB | 94.825 |
| VD | 0.818 | Fu | 1.822 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.893 |
| CYP2A6 substrate | 0.733 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.89 | CYP2C19 substrate | 0.959 |
| CYP2C8 substrate | 0.942 | CYP2C9 inhibitor | 0.758 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.358 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.872 |
| CYP3A4 inhibitor | 0.705 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.265 | CL | 6.513 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.125 | Hepatotoxicity | 0.856 |
| Mutagenicity | 0.269 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.512 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.717 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.635 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.175 | IGC50 | 4.062 |
| LC50FM | 3.839 | LC50DM | 4.98 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.415 |
| NR-AhR | 0.977 | NR-Aromatase | 0.061 |
| NR-ER | 0.692 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.758 | SR-ARE | 0.834 |
| SR-ATAD5 | 0.703 | SR-HSE | 0.064 |
| SR-MMP | 0.794 | SR-p53 | 0.71 |
Similar covalent drugs
No similar covalent drugs found for this compound.