Compound information
- Natural Products
- ZC2876806
- Molecular Formula
- C16H15BrN2OS
- Molecular Weight
- 362.0088462 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-[4-(4-bromophenyl)-5-methyl-thiazol-2-yl]hexa-2,4-dienamide
- InChI
- InChI=1S/C16H15BrN2OS/c1-3-4-5-6-14(20)18-16-19-15(11(2)21-16)12-7-9-13(17)10-8-12/h3-10H,1-2H3,(H,18,19,20)/b4-3+,6-5+
- InChI Key
- KGFHWYOZJXQQKB-VNKDHWASSA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1
- Source
- ZINC000032908300
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 4.677 |
| LogS | -5.087 | LogD | 4.857 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.991 |
| HIA | 0.976 | F20 % | 0.989 |
| F30 % | 0.937 | Caco-2 | -4.628 |
| MDCK | -4.9 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.018 | PPB | 98.581 |
| VD | 0.319 | Fu | 2.453 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.851 | CYP1A2 substrate | 0.817 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.403 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.855 | CYP2C9 inhibitor | 0.662 |
| CYP2C9 substrate | 0.867 | CYP2D6 inhibitor | 0.654 |
| CYP2D6 substrate | 0.732 | CYP2E1 substrate | 0.455 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.923 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.339 | CL | 5.376 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.274 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.059 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.631 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.341 | IGC50 | 4.105 |
| LC50FM | 6.25 | LC50DM | 6.144 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.237 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.95 | NR-Aromatase | 0.161 |
| NR-ER | 0.556 | NR-ER-LBD | 0.591 |
| NR-PPAR-gamma | 0.866 | SR-ARE | 0.914 |
| SR-ATAD5 | 0.745 | SR-HSE | 0.725 |
| SR-MMP | 0.959 | SR-p53 | 0.394 |
Similar covalent drugs
No similar covalent drugs found for this compound.