Compound information
- Natural Products
- ZC2193595
- Molecular Formula
- C17H18N2O3S
- Molecular Weight
- 330.103813436 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]hexa-2,4-dienamide
- InChI
- InChI=1S/C17H18N2O3S/c1-4-5-6-7-16(20)19-17-18-14(11-23-17)13-10-12(21-2)8-9-15(13)22-3/h4-11H,1-3H3,(H,18,19,20)/b5-4+,7-6+
- InChI Key
- HNUILAVFCNGPPB-YTXTXJHMSA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1
- Source
- ZINC000012809790
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 60.45 Å2 | LogP | 3.962 |
| LogS | -4.96 | LogD | 4.046 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.069 | Pgp substrate | 0.945 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.951 | Caco-2 | -4.573 |
| MDCK | -4.898 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.041 | PPB | 100.176 |
| VD | 0.294 | Fu | 1.963 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.955 | CYP1A2 substrate | 0.791 |
| CYP2A6 substrate | 0.653 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.158 | CYP2C19 substrate | 0.819 |
| CYP2C8 substrate | 0.69 | CYP2C9 inhibitor | 0.245 |
| CYP2C9 substrate | 0.957 | CYP2D6 inhibitor | 0.606 |
| CYP2D6 substrate | 0.899 | CYP2E1 substrate | 0.464 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.807 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.659 | CL | 9.773 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.143 | Hepatotoxicity | 0.811 |
| Mutagenicity | 0.099 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.551 | Skin Sensitization | 0.867 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.051 | Respiratory Toxicity | 0.75 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.587 | IGC50 | 3.623 |
| LC50FM | 6.137 | LC50DM | 5.665 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.513 | NR-AR-LBD | 0.309 |
| NR-AhR | 0.932 | NR-Aromatase | 0.228 |
| NR-ER | 0.642 | NR-ER-LBD | 0.623 |
| NR-PPAR-gamma | 0.763 | SR-ARE | 0.926 |
| SR-ATAD5 | 0.834 | SR-HSE | 0.634 |
| SR-MMP | 0.958 | SR-p53 | 0.428 |
Similar covalent drugs
No similar covalent drugs found for this compound.