Compound information
- Natural Products
- ZC2095601
- Molecular Formula
- C15H16N2O2S
- Molecular Weight
- 288.093248752 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(4-methoxyphenyl)-5-methyl-thiazol-2-yl]but-2-enamide
- InChI
- InChI=1S/C15H16N2O2S/c1-4-5-13(18)16-15-17-14(10(2)20-15)11-6-8-12(19-3)9-7-11/h4-9H,1-3H3,(H,16,17,18)/b5-4+
- InChI Key
- FMAXGLNVDMKWGC-SNAWJCMRSA-N
- SMILES
- C/C=C/C(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1
- Source
- ZINC000007781312
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 3.603 |
| LogS | -4.351 | LogD | 4.281 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.053 | Pgp substrate | 0.594 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.967 | Caco-2 | -4.572 |
| MDCK | -4.696 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.018 | PPB | 100.165 |
| VD | 0.324 | Fu | 1.964 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.574 | CYP2B6 substrate | 0.668 |
| CYP2C19 inhibitor | 0.346 | CYP2C19 substrate | 0.845 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.706 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.068 |
| CYP2D6 substrate | 0.822 | CYP2E1 substrate | 0.542 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.899 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.415 | CL | 11.111 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.082 | Hepatotoxicity | 0.408 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.241 | Skin Sensitization | 0.592 |
| Carcinogenicity | 0.021 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.029 | Respiratory Toxicity | 0.416 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.529 | IGC50 | 4.046 |
| LC50FM | 5.901 | LC50DM | 5.766 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.57 | NR-AR-LBD | 0.36 |
| NR-AhR | 0.959 | NR-Aromatase | 0.098 |
| NR-ER | 0.732 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.835 | SR-ARE | 0.768 |
| SR-ATAD5 | 0.819 | SR-HSE | 0.241 |
| SR-MMP | 0.944 | SR-p53 | 0.728 |
Similar covalent drugs
No similar covalent drugs found for this compound.