Compound information
- Natural Products
- ZC2536724
- Molecular Formula
- C10H8BrClF3NO
- Molecular Weight
- 328.942988316 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- XFNFXCLXYDJRGU-YFKPBYRVSA-N
- SMILES
- C[C@H](Br)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
- Source
- ZINC000000152387
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 | 3.846 |
| LogS | -4.858 | LogD | 3.738 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.119 | Pgp substrate | 0.002 |
| HIA | 0.969 | F20 % | 0.985 |
| F30 % | 0.971 | Caco-2 | -4.719 |
| MDCK | -4.687 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 89.198 |
| VD | 6.632 | Fu | 1.709 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.601 |
| CYP2A6 substrate | 0.806 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.517 | CYP2C19 substrate | 0.914 |
| CYP2C8 substrate | 0.645 | CYP2C9 inhibitor | 0.355 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.717 | CYP2E1 substrate | 0.537 |
| CYP3A4 inhibitor | 0.153 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.164 | CL | 11.215 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.597 | Rat Oral Acute Toxicity | 0.384 |
| FDAMDD | 0.274 | Skin Sensitization | 0.285 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.703 |
| Eye Irritation | 0.182 | Respiratory Toxicity | 0.947 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.275 | IGC50 | 4.276 |
| LC50FM | 5.218 | LC50DM | 7.416 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.404 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.775 | NR-Aromatase | 0.212 |
| NR-ER | 0.391 | NR-ER-LBD | 0.509 |
| NR-PPAR-gamma | 0.823 | SR-ARE | 0.264 |
| SR-ATAD5 | 0.468 | SR-HSE | 0.253 |
| SR-MMP | 0.069 | SR-p53 | 0.798 |
Similar covalent drugs
No similar covalent drugs found for this compound.