Compound information
- Natural Products
- ZC1114674
- Molecular Formula
- C9H8BrF2NO
- Molecular Weight
- 262.975732416 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-bromo-N-(3,4-difluorophenyl)propanamide
- InChI
- InChI=1S/C9H8BrF2NO/c1-5(10)9(14)13-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)/t5-/m0/s1
- InChI Key
- RULSTPXTGNSBOD-YFKPBYRVSA-N
- SMILES
- C[C@H](Br)C(=O)Nc1ccc(F)c(F)c1
- Source
- ZINC000041698824
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 | 3.039 |
| LogS | -3.332 | LogD | 3.027 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.184 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.973 | Caco-2 | -4.781 |
| MDCK | -4.677 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 35.583 |
| VD | 2.201 | Fu | 0.703 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.849 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.576 | CYP2C19 substrate | 0.954 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.774 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.895 | CYP2E1 substrate | 0.804 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.904 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.223 | CL | 10.987 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.554 | Rat Oral Acute Toxicity | 0.26 |
| FDAMDD | 0.134 | Skin Sensitization | 0.947 |
| Carcinogenicity | 0.749 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.949 | Respiratory Toxicity | 0.944 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.348 | IGC50 | 4.525 |
| LC50FM | 4.819 | LC50DM | 6.054 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.256 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.831 | NR-Aromatase | 0.175 |
| NR-ER | 0.329 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.541 | SR-ARE | 0.157 |
| SR-ATAD5 | 0.597 | SR-HSE | 0.131 |
| SR-MMP | 0.045 | SR-p53 | 0.239 |
Similar covalent drugs
No similar covalent drugs found for this compound.