Compound information
- Natural Products
- ZC2611794
- Molecular Formula
- C17H15F2N3O3S
- Molecular Weight
- 379.08021878 g/mol
- Structure
-
- IUPAC Name
- 1-(1,3-benzothiazol-2-yl)-3-[[4-(difluoromethoxy)-3-methoxy-phenyl]methyl]urea
- InChI
- InChI=1S/C17H15F2N3O3S/c1-24-13-8-10(6-7-12(13)25-15(18)19)9-20-16(23)22-17-21-11-4-2-3-5-14(11)26-17/h2-8,15H,9H2,1H3,(H2,20,21,22,23)
- InChI Key
- IGCYHAGBMIISMK-UHFFFAOYSA-N
- SMILES
- COc1cc(CNC(=O)Nc2nc3ccccc3s2)ccc1OC(F)F
- Source
- ZINC000010280790
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.48 Å2 | LogP | 3.611 |
| LogS | -5.043 | LogD | 4.022 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.035 |
| HIA | 0.962 | F20 % | 0.995 |
| F30 % | 0.806 | Caco-2 | -4.669 |
| MDCK | -4.588 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.257 | PPB | 100.235 |
| VD | 0.691 | Fu | 1.665 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.851 |
| CYP2A6 substrate | 0.569 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.931 | CYP2C19 substrate | 0.95 |
| CYP2C8 substrate | 0.819 | CYP2C9 inhibitor | 0.943 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.147 |
| CYP2D6 substrate | 0.894 | CYP2E1 substrate | 0.946 |
| CYP3A4 inhibitor | 0.7 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.349 | CL | 9.503 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.072 | Hepatotoxicity | 0.801 |
| Mutagenicity | 0.635 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.234 | Skin Sensitization | 0.495 |
| Carcinogenicity | 0.62 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.6 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.936 | IGC50 | 3.694 |
| LC50FM | 4.451 | LC50DM | 5.807 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.653 | NR-AR-LBD | 0.335 |
| NR-AhR | 0.984 | NR-Aromatase | 0.048 |
| NR-ER | 0.622 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.535 | SR-ARE | 0.783 |
| SR-ATAD5 | 0.775 | SR-HSE | 0.072 |
| SR-MMP | 0.904 | SR-p53 | 0.738 |
Similar covalent drugs
No similar covalent drugs found for this compound.