Compound information
- Natural Products
- ZC2301802
- Molecular Formula
- C19H15N3O5S
- Molecular Weight
- 397.07324158 g/mol
- Structure
-
- IUPAC Name
- methyl 4-[2-(1,3-benzodioxol-5-ylcarbamoylamino)thiazol-4-yl]benzoate
- InChI
- InChI=1S/C19H15N3O5S/c1-25-17(23)12-4-2-11(3-5-12)14-9-28-19(21-14)22-18(24)20-13-6-7-15-16(8-13)27-10-26-15/h2-9H,10H2,1H3,(H2,20,21,22,24)
- InChI Key
- HDYNALREQDAYJZ-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(-c2csc(NC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
- Source
- ZINC000038550458
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 98.78 Å2 | LogP | 4.291 |
| LogS | -5.395 | LogD | 4.5 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.222 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.1 | Caco-2 | -4.804 |
| MDCK | -4.629 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 99.081 |
| VD | 0.839 | Fu | 1.681 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.263 | CYP2B6 substrate | 0.692 |
| CYP2C19 inhibitor | 0.85 | CYP2C19 substrate | 0.909 |
| CYP2C8 substrate | 0.734 | CYP2C9 inhibitor | 0.596 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.947 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.349 |
| CYP3A4 inhibitor | 0.952 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.381 | CL | 14.357 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.196 | Hepatotoxicity | 0.238 |
| Mutagenicity | 0.55 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.222 | Skin Sensitization | 0.394 |
| Carcinogenicity | 0.722 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.833 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.735 | IGC50 | 3.884 |
| LC50FM | 4.894 | LC50DM | 5.668 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.865 | NR-AR-LBD | 0.396 |
| NR-AhR | 0.976 | NR-Aromatase | 0.036 |
| NR-ER | 0.883 | NR-ER-LBD | 0.743 |
| NR-PPAR-gamma | 0.754 | SR-ARE | 0.917 |
| SR-ATAD5 | 0.904 | SR-HSE | 0.244 |
| SR-MMP | 0.955 | SR-p53 | 0.864 |
Similar covalent drugs
No similar covalent drugs found for this compound.