Compound information
- Natural Products
- ZC1189429
- Molecular Formula
- C11H12F3NO4
- Molecular Weight
- 279.071842524 g/mol
- Structure
-
- IUPAC Name
- 2,2,2-trifluoroethyl N-(3,5-dimethoxyphenyl)carbamate
- InChI
- InChI=1S/C11H12F3NO4/c1-17-8-3-7(4-9(5-8)18-2)15-10(16)19-6-11(12,13)14/h3-5H,6H2,1-2H3,(H,15,16)
- InChI Key
- IKMQAHDZHCPCGN-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)OCC(F)(F)F)cc(OC)c1
- Source
- ZINC000032628748
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.79 Å2 | LogP | 3.09 |
| LogS | -3.511 | LogD | 3.203 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.91 | Caco-2 | -4.539 |
| MDCK | -4.643 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.085 | PPB | 88.644 |
| VD | 0.982 | Fu | 1.387 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.61 |
| CYP2A6 substrate | 0.595 | CYP2B6 substrate | 0.47 |
| CYP2C19 inhibitor | 0.804 | CYP2C19 substrate | 0.862 |
| CYP2C8 substrate | 0.568 | CYP2C9 inhibitor | 0.549 |
| CYP2C9 substrate | 0.114 | CYP2D6 inhibitor | 0.78 |
| CYP2D6 substrate | 0.82 | CYP2E1 substrate | 0.727 |
| CYP3A4 inhibitor | 0.759 | CYP3A4 substrate | 0.917 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.791 | CL | 9.032 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.257 |
| Mutagenicity | 0.218 | Rat Oral Acute Toxicity | 0.237 |
| FDAMDD | 0.7 | Skin Sensitization | 0.762 |
| Carcinogenicity | 0.217 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.097 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.244 | IGC50 | 3.558 |
| LC50FM | 4.815 | LC50DM | 7.275 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.265 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.182 | NR-Aromatase | 0.169 |
| NR-ER | 0.641 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.23 | SR-ARE | 0.456 |
| SR-ATAD5 | 0.584 | SR-HSE | 0.109 |
| SR-MMP | 0.017 | SR-p53 | 0.485 |
Similar covalent drugs
No similar covalent drugs found for this compound.