Compound information
- Natural Products
- ZC2555934
- Molecular Formula
- C10H6BrF6NO
- Molecular Weight
- 348.953695232 g/mol
- Structure
-
- IUPAC Name
- N-[3,5-bis(trifluoromethyl)phenyl]-2-bromo-acetamide
- InChI
- InChI=1S/C10H6BrF6NO/c11-4-8(19)18-7-2-5(9(12,13)14)1-6(3-7)10(15,16)17/h1-3H,4H2,(H,18,19)
- InChI Key
- DCCKYVKUIKRMPU-UHFFFAOYSA-N
- SMILES
- O=C(CBr)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000002567002
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.75 |
| LogS | -4.638 | LogD | 3.683 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.45 | Pgp substrate | 0.009 |
| HIA | 0.969 | F20 % | 0.974 |
| F30 % | 0.943 | Caco-2 | -5.08 |
| MDCK | -4.815 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.032 | PPB | 97.914 |
| VD | 4.53 | Fu | 2.102 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.979 | CYP1A2 substrate | 0.541 |
| CYP2A6 substrate | 0.787 | CYP2B6 substrate | 0.263 |
| CYP2C19 inhibitor | 0.708 | CYP2C19 substrate | 0.578 |
| CYP2C8 substrate | 0.185 | CYP2C9 inhibitor | 0.568 |
| CYP2C9 substrate | 0.008 | CYP2D6 inhibitor | 0.746 |
| CYP2D6 substrate | 0.09 | CYP2E1 substrate | 0.44 |
| CYP3A4 inhibitor | 0.66 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.075 | CL | 11.949 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.164 | Rat Oral Acute Toxicity | 0.855 |
| FDAMDD | 0.667 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.775 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.886 | IGC50 | 4.361 |
| LC50FM | 5.44 | LC50DM | 7.524 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.419 | NR-AR-LBD | 0.362 |
| NR-AhR | 0.74 | NR-Aromatase | 0.138 |
| NR-ER | 0.504 | NR-ER-LBD | 0.46 |
| NR-PPAR-gamma | 0.886 | SR-ARE | 0.74 |
| SR-ATAD5 | 0.436 | SR-HSE | 0.602 |
| SR-MMP | 0.839 | SR-p53 | 0.863 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.