Compound information
- Natural Products
- ZC1113575
- Molecular Formula
- C9H8BrF2NO
- Molecular Weight
- 262.975732416 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-bromo-N-(3,5-difluorophenyl)propanamide
- InChI
- InChI=1S/C9H8BrF2NO/c1-5(10)9(14)13-8-3-6(11)2-7(12)4-8/h2-5H,1H3,(H,13,14)/t5-/m0/s1
- InChI Key
- UTJFSBSMRYSRSQ-YFKPBYRVSA-N
- SMILES
- C[C@H](Br)C(=O)Nc1cc(F)cc(F)c1
- Source
- ZINC000235446781
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.042 |
| LogS | -3.459 | LogD | 3.161 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.642 | Pgp substrate | 0.001 |
| HIA | 0.973 | F20 % | 0.99 |
| F30 % | 0.976 | Caco-2 | -4.673 |
| MDCK | -4.706 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.94 | PPB | 81.212 |
| VD | 2.16 | Fu | 0.846 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.946 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.827 | CYP2B6 substrate | 0.665 |
| CYP2C19 inhibitor | 0.378 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.711 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.041 |
| CYP2D6 substrate | 0.631 | CYP2E1 substrate | 0.501 |
| CYP3A4 inhibitor | 0.443 | CYP3A4 substrate | 0.646 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.277 | CL | 11.184 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.12 | Rat Oral Acute Toxicity | 0.171 |
| FDAMDD | 0.177 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.158 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.934 | Respiratory Toxicity | 0.909 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.997 | IGC50 | 4.395 |
| LC50FM | 4.517 | LC50DM | 6.56 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.131 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.732 | NR-Aromatase | 0.156 |
| NR-ER | 0.267 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.548 | SR-ARE | 0.104 |
| SR-ATAD5 | 0.516 | SR-HSE | 0.067 |
| SR-MMP | 0.014 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.