Compound information
- Natural Products
- ZC2536849
- Molecular Formula
- C10H8BrClF3NO
- Molecular Weight
- 328.942988316 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
- InChI
- InChI=1S/C10H8BrClF3NO/c1-5(11)9(17)16-8-4-6(10(13,14)15)2-3-7(8)12/h2-5H,1H3,(H,16,17)/t5-/m1/s1
- InChI Key
- XFNFXCLXYDJRGU-RXMQYKEDSA-N
- SMILES
- C[C@@H](Br)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
- Source
- ZINC000000152389
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.809 |
| LogS | -4.723 | LogD | 3.808 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.11 | Pgp substrate | 0.008 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.975 | Caco-2 | -4.749 |
| MDCK | -4.68 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.252 | PPB | 90.713 |
| VD | 5.235 | Fu | 1.626 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.816 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.94 | CYP2C19 substrate | 0.804 |
| CYP2C8 substrate | 0.623 | CYP2C9 inhibitor | 0.716 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.428 |
| CYP2D6 substrate | 0.47 | CYP2E1 substrate | 0.923 |
| CYP3A4 inhibitor | 0.402 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.151 | CL | 10.949 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.41 | Rat Oral Acute Toxicity | 0.297 |
| FDAMDD | 0.311 | Skin Sensitization | 0.439 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.4 |
| Eye Irritation | 0.163 | Respiratory Toxicity | 0.938 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.57 | IGC50 | 4.202 |
| LC50FM | 5.351 | LC50DM | 7.275 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.414 | NR-AR-LBD | 0.331 |
| NR-AhR | 0.55 | NR-Aromatase | 0.179 |
| NR-ER | 0.329 | NR-ER-LBD | 0.47 |
| NR-PPAR-gamma | 0.738 | SR-ARE | 0.335 |
| SR-ATAD5 | 0.448 | SR-HSE | 0.062 |
| SR-MMP | 0.033 | SR-p53 | 0.728 |
Similar covalent drugs
No similar covalent drugs found for this compound.