Compound information
- Natural Products
- ZC880956
- Molecular Formula
- C14H15N3O4S
- Molecular Weight
- 321.07832696 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-3-(2-methoxyethyl)urea
- InChI
- InChI=1S/C14H15N3O4S/c1-19-5-4-15-13(18)17-14-16-10(7-22-14)9-2-3-11-12(6-9)21-8-20-11/h2-3,6-7H,4-5,8H2,1H3,(H2,15,16,17,18)
- InChI Key
- MJBBVWNTBLZCQU-UHFFFAOYSA-N
- SMILES
- COCCNC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
- Source
- ZINC000038550413
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.71 Å2 | LogP | 2.167 |
| LogS | -3.599 | LogD | 3.075 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.006 |
| HIA | 0.961 | F20 % | 0.987 |
| F30 % | 0.359 | Caco-2 | -4.583 |
| MDCK | -4.796 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.216 | PPB | 91.967 |
| VD | 0.81 | Fu | 0.836 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.534 | CYP2B6 substrate | 0.796 |
| CYP2C19 inhibitor | 0.812 | CYP2C19 substrate | 0.905 |
| CYP2C8 substrate | 0.63 | CYP2C9 inhibitor | 0.497 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.168 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.73 |
| CYP3A4 inhibitor | 0.908 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.353 | CL | 9.834 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.308 |
| Mutagenicity | 0.675 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.117 | Skin Sensitization | 0.066 |
| Carcinogenicity | 0.651 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.007 | IGC50 | 2.476 |
| LC50FM | 4.233 | LC50DM | 5.087 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.764 | NR-AR-LBD | 0.313 |
| NR-AhR | 0.944 | NR-Aromatase | 0.028 |
| NR-ER | 0.678 | NR-ER-LBD | 0.414 |
| NR-PPAR-gamma | 0.605 | SR-ARE | 0.839 |
| SR-ATAD5 | 0.791 | SR-HSE | 0.15 |
| SR-MMP | 0.85 | SR-p53 | 0.669 |
Similar covalent drugs
No similar covalent drugs found for this compound.