Compound information
- Natural Products
- ZC2105942
- Molecular Formula
- C12H9F3N2O2S
- Molecular Weight
- 302.033683188 g/mol
- Structure
-
- IUPAC Name
- 2,2,2-trifluoroethyl N-(5-phenylthiazol-2-yl)carbamate
- InChI
- InChI=1S/C12H9F3N2O2S/c13-12(14,15)7-19-11(18)17-10-16-6-9(20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)
- InChI Key
- OXNVLYWTIHGCGP-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ncc(-c2ccccc2)s1)OCC(F)(F)F
- Source
- ZINC000068585022
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 51.22 Å2 | LogP | 3.789 |
| LogS | -4.395 | LogD | 4.179 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.38 | Pgp substrate | 0.005 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.85 | Caco-2 | -4.447 |
| MDCK | -4.411 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 97.472 |
| VD | 0.938 | Fu | 1.495 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.785 |
| CYP2C19 inhibitor | 0.767 | CYP2C19 substrate | 0.936 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.965 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.923 | CYP2E1 substrate | 0.908 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.294 | CL | 8.393 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.065 | Hepatotoxicity | 0.505 |
| Mutagenicity | 0.888 | Rat Oral Acute Toxicity | 0.182 |
| FDAMDD | 0.774 | Skin Sensitization | 0.408 |
| Carcinogenicity | 0.086 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.618 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.897 | IGC50 | 3.617 |
| LC50FM | 5.505 | LC50DM | 6.805 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.77 | NR-AR-LBD | 0.324 |
| NR-AhR | 0.975 | NR-Aromatase | 0.128 |
| NR-ER | 0.846 | NR-ER-LBD | 0.517 |
| NR-PPAR-gamma | 0.859 | SR-ARE | 0.731 |
| SR-ATAD5 | 0.816 | SR-HSE | 0.413 |
| SR-MMP | 0.922 | SR-p53 | 0.794 |
Similar covalent drugs
No similar covalent drugs found for this compound.