Compound information
- Natural Products
- ZC2187366
- Molecular Formula
- C18H18N2O3S
- Molecular Weight
- 342.103813436 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-methyl-2-[[(2E,4E)-5-phenylpenta-2,4-dienoyl]amino]thiazole-5-carboxylate
- InChI
- InChI=1S/C18H18N2O3S/c1-3-23-17(22)16-13(2)19-18(24-16)20-15(21)12-8-7-11-14-9-5-4-6-10-14/h4-12H,3H2,1-2H3,(H,19,20,21)/b11-7+,12-8+
- InChI Key
- RPOZPEKMMCHDBC-MKICQXMISA-N
- SMILES
- CCOC(=O)c1sc(NC(=O)/C=C/C=C/c2ccccc2)nc1C
- Source
- ZINC000027025231
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 68.29 Å2 | LogP | 4.197 |
| LogS | -4.572 | LogD | 4.221 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.269 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.971 |
| F30 % | 0.154 | Caco-2 | -5.285 |
| MDCK | -4.428 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 97.093 |
| VD | 0.416 | Fu | 2.367 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.619 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.871 | CYP2B6 substrate | 0.771 |
| CYP2C19 inhibitor | 0.369 | CYP2C19 substrate | 0.76 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.746 |
| CYP2C9 substrate | 0.233 | CYP2D6 inhibitor | 0.794 |
| CYP2D6 substrate | 0.263 | CYP2E1 substrate | 0.225 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.636 | CL | 5.479 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.176 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.201 | Skin Sensitization | 0.346 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.274 | Respiratory Toxicity | 0.042 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.992 | IGC50 | 3.534 |
| LC50FM | 5.373 | LC50DM | 4.89 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.307 |
| NR-AhR | 0.978 | NR-Aromatase | 0.068 |
| NR-ER | 0.663 | NR-ER-LBD | 0.644 |
| NR-PPAR-gamma | 0.756 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.897 | SR-HSE | 0.377 |
| SR-MMP | 0.928 | SR-p53 | 0.255 |
Similar covalent drugs
No similar covalent drugs found for this compound.