Compound information
- Natural Products
- ZC2840822
- Molecular Formula
- C20H15N3OS
- Molecular Weight
- 345.0935831 g/mol
- Structure
-
- IUPAC Name
- (E)-2-cyano-3-phenyl-N-[4-(p-tolyl)thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C20H15N3OS/c1-14-7-9-16(10-8-14)18-13-25-20(22-18)23-19(24)17(12-21)11-15-5-3-2-4-6-15/h2-11,13H,1H3,(H,22,23,24)/b17-11+
- InChI Key
- CMMCHTGAOVPANJ-GZTJUZNOSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)/C(C#N)=C/c3ccccc3)n2)cc1
- Source
- ZINC000000135910
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | 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 | 5.006 |
| LogS | -5.951 | LogD | 5.228 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.704 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.934 | Caco-2 | -4.732 |
| MDCK | -4.679 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 99.438 |
| VD | 0.427 | Fu | 2.221 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.76 |
| CYP2A6 substrate | 0.512 | CYP2B6 substrate | 0.766 |
| CYP2C19 inhibitor | 0.709 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.961 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.699 | CYP2E1 substrate | 0.44 |
| CYP3A4 inhibitor | 0.308 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.443 | CL | 8.865 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.8 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.533 | Respiratory Toxicity | 0.235 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.879 | IGC50 | 4.052 |
| LC50FM | 6.086 | LC50DM | 6.493 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.644 |
| NR-AhR | 0.972 | NR-Aromatase | 0.698 |
| NR-ER | 0.915 | NR-ER-LBD | 0.792 |
| NR-PPAR-gamma | 0.971 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.958 | SR-HSE | 0.868 |
| SR-MMP | 0.966 | SR-p53 | 0.972 |
Similar covalent drugs
No similar covalent drugs found for this compound.