Compound information
- Natural Products
- ZC2859305
- Molecular Formula
- C21H17N3OS
- Molecular Weight
- 359.109233164 g/mol
- Structure
-
- IUPAC Name
- (E)-2-cyano-N-[5-methyl-4-(p-tolyl)thiazol-2-yl]-3-phenyl-prop-2-enamide
- InChI
- InChI=1S/C21H17N3OS/c1-14-8-10-17(11-9-14)19-15(2)26-21(23-19)24-20(25)18(13-22)12-16-6-4-3-5-7-16/h3-12H,1-2H3,(H,23,24,25)/b18-12+
- InChI Key
- RGCGAHOEFDTSOC-LDADJPATSA-N
- SMILES
- Cc1ccc(-c2nc(NC(=O)/C(C#N)=C/c3ccccc3)sc2C)cc1
- Source
- ZINC000000947336
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.78 Å2 | LogP | 4.994 |
| LogS | -6.047 | LogD | 5.203 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.263 | Pgp substrate | 0.001 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.951 | Caco-2 | -4.674 |
| MDCK | -4.698 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.021 | PPB | 99.59 |
| VD | 0.407 | Fu | 2.22 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.585 | CYP2B6 substrate | 0.778 |
| CYP2C19 inhibitor | 0.861 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.974 |
| CYP2C9 substrate | 0.114 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.732 | CYP2E1 substrate | 0.534 |
| CYP3A4 inhibitor | 0.369 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.463 | CL | 9.465 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.042 |
| FDAMDD | 0.848 | Skin Sensitization | 0.928 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.165 | Respiratory Toxicity | 0.242 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.946 | IGC50 | 4.071 |
| LC50FM | 6.228 | LC50DM | 6.619 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.241 | NR-AR-LBD | 0.609 |
| NR-AhR | 0.968 | NR-Aromatase | 0.786 |
| NR-ER | 0.895 | NR-ER-LBD | 0.722 |
| NR-PPAR-gamma | 0.966 | SR-ARE | 0.97 |
| SR-ATAD5 | 0.948 | SR-HSE | 0.842 |
| SR-MMP | 0.941 | SR-p53 | 0.97 |
Similar covalent drugs
No similar covalent drugs found for this compound.