Compound information
- Natural Products
- ZC2362960
- Molecular Formula
- C16H15FN2OS
- Molecular Weight
- 302.08891232 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-[4-(4-fluorophenyl)-5-methyl-thiazol-2-yl]hexa-2,4-dienamide
- InChI
- InChI=1S/C16H15FN2OS/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
- MZYDBBNZOOEPTB-VNKDHWASSA-N
- SMILES
- C/C=C/C=C/C(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1
- Source
- ZINC000012553230
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 | 4.155 |
| LogS | -4.642 | LogD | 4.655 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.98 |
| HIA | 0.975 | F20 % | 0.99 |
| F30 % | 0.953 | Caco-2 | -4.593 |
| MDCK | -4.808 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.025 | PPB | 100.699 |
| VD | 0.34 | Fu | 2.274 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.722 | CYP1A2 substrate | 0.817 |
| CYP2A6 substrate | 0.744 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.172 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.86 | CYP2C9 inhibitor | 0.427 |
| CYP2C9 substrate | 0.924 | CYP2D6 inhibitor | 0.502 |
| CYP2D6 substrate | 0.721 | CYP2E1 substrate | 0.466 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.909 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.255 | CL | 7.775 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.074 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.221 | Skin Sensitization | 0.898 |
| Carcinogenicity | 0.125 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.049 | Respiratory Toxicity | 0.543 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.982 | IGC50 | 4.043 |
| LC50FM | 6.126 | LC50DM | 5.949 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.291 | NR-AR-LBD | 0.307 |
| NR-AhR | 0.946 | NR-Aromatase | 0.165 |
| NR-ER | 0.549 | NR-ER-LBD | 0.572 |
| NR-PPAR-gamma | 0.849 | SR-ARE | 0.916 |
| SR-ATAD5 | 0.737 | SR-HSE | 0.585 |
| SR-MMP | 0.951 | SR-p53 | 0.392 |
Similar covalent drugs
No similar covalent drugs found for this compound.