Compound information
- Natural Products
- ZC2603761
- Molecular Formula
- C18H15N3O4S
- Molecular Weight
- 369.07832696 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-3-(4-methoxyphenyl)urea
- InChI
- InChI=1S/C18H15N3O4S/c1-23-13-5-3-12(4-6-13)19-17(22)21-18-20-14(9-26-18)11-2-7-15-16(8-11)25-10-24-15/h2-9H,10H2,1H3,(H2,19,20,21,22)
- InChI Key
- DXAOEHGRBNSMAW-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1
- Source
- ZINC000004176495
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.71 Å2 | LogP | 4.103 |
| LogS | -5.116 | LogD | 4.381 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.158 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.228 | Caco-2 | -4.67 |
| MDCK | -4.742 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 101.049 |
| VD | 0.866 | Fu | 1.474 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.85 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.299 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.784 | CYP2C19 substrate | 0.914 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.585 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.977 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.702 |
| CYP3A4 inhibitor | 0.972 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.288 | CL | 15.429 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.182 | Hepatotoxicity | 0.961 |
| Mutagenicity | 0.445 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.237 | Skin Sensitization | 0.761 |
| Carcinogenicity | 0.852 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.397 | IGC50 | 4.066 |
| LC50FM | 5.144 | LC50DM | 6.28 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.877 | NR-AR-LBD | 0.355 |
| NR-AhR | 0.979 | NR-Aromatase | 0.051 |
| NR-ER | 0.861 | NR-ER-LBD | 0.633 |
| NR-PPAR-gamma | 0.78 | SR-ARE | 0.934 |
| SR-ATAD5 | 0.893 | SR-HSE | 0.25 |
| SR-MMP | 0.944 | SR-p53 | 0.874 |
Similar covalent drugs
No similar covalent drugs found for this compound.