Compound information
- Natural Products
- ZC2375521
- Molecular Formula
- C16H15N3O2S
- Molecular Weight
- 313.08849772 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
- InChI
- InChI=1S/C16H15N3O2S/c1-10-17-14-8-5-12(9-15(14)22-10)19-16(20)18-11-3-6-13(21-2)7-4-11/h3-9H,1-2H3,(H2,18,19,20)
- InChI Key
- QUJPAIQVMPUCAC-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nc2ccc3nc(C)sc3c2)cc1
- Source
- ZINC000000619248
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 | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.25 Å2 | LogP | 3.731 |
| LogS | -4.804 | LogD | 3.516 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.296 | Pgp substrate | 0.202 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.535 | Caco-2 | -4.795 |
| MDCK | -4.689 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.12 | PPB | 90.638 |
| VD | 0.632 | Fu | 1.701 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.868 |
| CYP2A6 substrate | 0.673 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.894 | CYP2C19 substrate | 0.927 |
| CYP2C8 substrate | 0.888 | CYP2C9 inhibitor | 0.495 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.56 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.886 |
| CYP3A4 inhibitor | 0.414 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.459 | CL | 9.201 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.097 | Hepatotoxicity | 0.748 |
| Mutagenicity | 0.407 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.671 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.926 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.089 | IGC50 | 3.757 |
| LC50FM | 4.576 | LC50DM | 5.465 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.573 | NR-AR-LBD | 0.406 |
| NR-AhR | 0.985 | NR-Aromatase | 0.067 |
| NR-ER | 0.819 | NR-ER-LBD | 0.434 |
| NR-PPAR-gamma | 0.781 | SR-ARE | 0.911 |
| SR-ATAD5 | 0.803 | SR-HSE | 0.095 |
| SR-MMP | 0.948 | SR-p53 | 0.863 |
Similar covalent drugs
No similar covalent drugs found for this compound.