Compound information
- Natural Products
- ZC1230122
- Molecular Formula
- C14H14N4O3S
- Molecular Weight
- 318.078661308 g/mol
- Structure
-
- IUPAC Name
- 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(3-methylisoxazol-5-yl)methyl]urea
- InChI
- InChI=1S/C14H14N4O3S/c1-8-5-10(21-18-8)7-15-13(19)17-14-16-11-4-3-9(20-2)6-12(11)22-14/h3-6H,7H2,1-2H3,(H2,15,16,17,19)
- InChI Key
- DRSMUOGDWKVDGS-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(NC(=O)NCc3cc(C)no3)sc2c1
- Source
- ZINC000061733021
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 89.28 Å2 | LogP | 2.512 |
| LogS | -3.907 | LogD | 2.967 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.797 | Pgp substrate | 0.062 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.634 | Caco-2 | -4.626 |
| MDCK | -4.813 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.325 | PPB | 99.663 |
| VD | 0.76 | Fu | 1.415 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.873 |
| CYP2A6 substrate | 0.683 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.904 | CYP2C19 substrate | 0.932 |
| CYP2C8 substrate | 0.749 | CYP2C9 inhibitor | 0.87 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.115 |
| CYP2D6 substrate | 0.747 | CYP2E1 substrate | 0.787 |
| CYP3A4 inhibitor | 0.682 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.696 | CL | 7.453 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.287 | Hepatotoxicity | 0.88 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.628 | Skin Sensitization | 0.215 |
| Carcinogenicity | 0.309 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.9 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.1 | IGC50 | 3.168 |
| LC50FM | 4.067 | LC50DM | 3.307 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.452 | NR-AR-LBD | 0.373 |
| NR-AhR | 0.979 | NR-Aromatase | 0.029 |
| NR-ER | 0.645 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.549 | SR-ARE | 0.773 |
| SR-ATAD5 | 0.782 | SR-HSE | 0.05 |
| SR-MMP | 0.424 | SR-p53 | 0.449 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.