Compound information
- Natural Products
- ZC765699
- Molecular Formula
- C11H7NO3S
- Molecular Weight
- 233.014664084 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzodioxol-5-yl)thiazole-2-carbaldehyde
- InChI
- InChI=1S/C11H7NO3S/c13-4-11-12-8(5-16-11)7-1-2-9-10(3-7)15-6-14-9/h1-5H,6H2
- InChI Key
- YZEMIKQHEIXAPV-UHFFFAOYSA-N
- SMILES
- O=Cc1nc(-c2ccc3c(c2)OCO3)cs1
- Source
- ZINC000012404823
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 48.42 Å2 | LogP | 2.675 |
| LogS | -3.406 | LogD | 2.781 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.0 |
| HIA | 0.959 | F20 % | 0.981 |
| F30 % | 0.743 | Caco-2 | -4.862 |
| MDCK | -4.622 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.478 | PPB | 89.888 |
| VD | 1.078 | Fu | 1.311 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.488 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.958 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.546 | CYP2C9 inhibitor | 0.169 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.152 |
| CYP2D6 substrate | 0.924 | CYP2E1 substrate | 0.624 |
| CYP3A4 inhibitor | 0.902 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.638 | CL | 13.381 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.659 |
| Mutagenicity | 0.213 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.088 | Skin Sensitization | 0.579 |
| Carcinogenicity | 0.819 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.774 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.904 | IGC50 | 3.808 |
| LC50FM | 5.071 | LC50DM | 6.18 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.841 | NR-AR-LBD | 0.616 |
| NR-AhR | 0.921 | NR-Aromatase | 0.068 |
| NR-ER | 0.842 | NR-ER-LBD | 0.637 |
| NR-PPAR-gamma | 0.856 | SR-ARE | 0.863 |
| SR-ATAD5 | 0.893 | SR-HSE | 0.884 |
| SR-MMP | 0.949 | SR-p53 | 0.853 |
Similar covalent drugs
No similar covalent drugs found for this compound.