Compound information
- Natural Products
- ZC731453
- Molecular Formula
- C9H7NO2S
- Molecular Weight
- 193.019749464 g/mol
- Structure
-
- IUPAC Name
- 6-methoxy-1,3-benzothiazole-2-carbaldehyde
- InChI
- InChI=1S/C9H7NO2S/c1-12-6-2-3-7-8(4-6)13-9(5-11)10-7/h2-5H,1H3
- InChI Key
- OKHUCLUQYGGJFA-UHFFFAOYSA-N
- SMILES
- COc1ccc2nc(C=O)sc2c1
- Source
- ZINC000034328207
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 39.19 Å2 | LogP | 2.238 |
| LogS | -2.974 | LogD | 2.078 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.98 |
| F30 % | 0.944 | Caco-2 | -4.906 |
| MDCK | -4.483 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.82 | PPB | 86.946 |
| VD | 1.453 | Fu | 1.499 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.812 |
| CYP2A6 substrate | 0.774 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.799 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.506 | CYP2C9 inhibitor | 0.069 |
| CYP2C9 substrate | 0.855 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.799 | CYP2E1 substrate | 0.88 |
| CYP3A4 inhibitor | 0.095 | CYP3A4 substrate | 0.191 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.627 | CL | 10.538 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.099 | Hepatotoxicity | 0.432 |
| Mutagenicity | 0.476 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.137 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.953 | Eye Corrosion | 0.036 |
| Eye Irritation | 0.757 | Respiratory Toxicity | 0.904 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.795 | IGC50 | 3.903 |
| LC50FM | 4.823 | LC50DM | 4.914 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.688 | NR-AR-LBD | 0.78 |
| NR-AhR | 0.972 | NR-Aromatase | 0.068 |
| NR-ER | 0.788 | NR-ER-LBD | 0.471 |
| NR-PPAR-gamma | 0.825 | SR-ARE | 0.636 |
| SR-ATAD5 | 0.874 | SR-HSE | 0.849 |
| SR-MMP | 0.941 | SR-p53 | 0.864 |
Similar covalent drugs
No similar covalent drugs found for this compound.