Compound information
- Natural Products
- ZC1074538
- Molecular Formula
- C11H9NO2S
- Molecular Weight
- 219.035399528 g/mol
- Structure
-
- IUPAC Name
- 4-(2-methoxyphenyl)thiazole-2-carbaldehyde
- InChI
- InChI=1S/C11H9NO2S/c1-14-10-5-3-2-4-8(10)9-7-15-11(6-13)12-9/h2-7H,1H3
- InChI Key
- IGGUMKNXVIVDKI-UHFFFAOYSA-N
- SMILES
- COc1ccccc1-c1csc(C=O)n1
- Source
- ZINC000002582752
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 39.19 Å2 | LogP | 2.732 |
| LogS | -3.165 | LogD | 2.517 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.004 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.927 | Caco-2 | -4.834 |
| MDCK | -4.489 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.373 | PPB | 85.878 |
| VD | 0.81 | Fu | 1.588 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.662 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.953 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.161 |
| CYP2C9 substrate | 0.287 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.561 | CYP2E1 substrate | 0.355 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.507 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.6 | CL | 10.314 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.449 |
| Mutagenicity | 0.032 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.135 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.458 | Eye Corrosion | 0.039 |
| Eye Irritation | 0.858 | Respiratory Toxicity | 0.944 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.046 | IGC50 | 3.769 |
| LC50FM | 5.443 | LC50DM | 5.186 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.777 | NR-AR-LBD | 0.421 |
| NR-AhR | 0.897 | NR-Aromatase | 0.081 |
| NR-ER | 0.827 | NR-ER-LBD | 0.561 |
| NR-PPAR-gamma | 0.81 | SR-ARE | 0.611 |
| SR-ATAD5 | 0.854 | SR-HSE | 0.559 |
| SR-MMP | 0.955 | SR-p53 | 0.798 |
Similar covalent drugs
No similar covalent drugs found for this compound.