Compound information
- Natural Products
- ZC2566753
- Molecular Formula
- C11H8BrF6NO
- Molecular Weight
- 362.969345296 g/mol
- Structure
-
- IUPAC Name
- (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-bromo-propanamide
- InChI
- InChI=1S/C11H8BrF6NO/c1-5(12)9(20)19-8-3-6(10(13,14)15)2-7(4-8)11(16,17)18/h2-5H,1H3,(H,19,20)/t5-/m0/s1
- InChI Key
- PCESRJVCFUAIBU-YFKPBYRVSA-N
- SMILES
- C[C@H](Br)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000003162279
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | 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 | 4.127 |
| LogS | -5.579 | LogD | 4.007 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.217 | Pgp substrate | 0.016 |
| HIA | 0.978 | F20 % | 0.975 |
| F30 % | 0.955 | Caco-2 | -4.975 |
| MDCK | -4.946 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 95.379 |
| VD | 4.468 | Fu | 2.17 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.548 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.342 |
| CYP2C19 inhibitor | 0.238 | CYP2C19 substrate | 0.709 |
| CYP2C8 substrate | 0.215 | CYP2C9 inhibitor | 0.382 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.287 |
| CYP2D6 substrate | 0.151 | CYP2E1 substrate | 0.454 |
| CYP3A4 inhibitor | 0.831 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.064 | CL | 12.332 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.233 | Rat Oral Acute Toxicity | 0.329 |
| FDAMDD | 0.633 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.415 |
| Eye Irritation | 0.357 | Respiratory Toxicity | 0.874 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.034 | IGC50 | 3.91 |
| LC50FM | 5.4 | LC50DM | 8.025 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.339 |
| NR-AhR | 0.646 | NR-Aromatase | 0.251 |
| NR-ER | 0.424 | NR-ER-LBD | 0.447 |
| NR-PPAR-gamma | 0.848 | SR-ARE | 0.334 |
| SR-ATAD5 | 0.406 | SR-HSE | 0.194 |
| SR-MMP | 0.744 | SR-p53 | 0.783 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.