Compound information
- Natural Products
- ZC1113194
- Molecular Formula
- C9H8BrF2NO
- Molecular Weight
- 262.975732416 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- UTJFSBSMRYSRSQ-RXMQYKEDSA-N
- SMILES
- C[C@@H](Br)C(=O)Nc1cc(F)cc(F)c1
- Source
- ZINC000235081796
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 | 2.95 |
| LogS | -3.256 | LogD | 3.134 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.492 | Pgp substrate | 0.003 |
| HIA | 0.973 | F20 % | 0.99 |
| F30 % | 0.978 | Caco-2 | -4.568 |
| MDCK | -4.653 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.864 | PPB | 89.128 |
| VD | 2.153 | Fu | 0.915 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.699 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.633 |
| CYP2C19 inhibitor | 0.741 | CYP2C19 substrate | 0.899 |
| CYP2C8 substrate | 0.693 | CYP2C9 inhibitor | 0.287 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.144 |
| CYP2D6 substrate | 0.433 | CYP2E1 substrate | 0.458 |
| CYP3A4 inhibitor | 0.557 | CYP3A4 substrate | 0.864 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.318 | CL | 11.242 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.089 | Rat Oral Acute Toxicity | 0.165 |
| FDAMDD | 0.19 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.93 | Respiratory Toxicity | 0.861 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.261 | IGC50 | 4.294 |
| LC50FM | 4.677 | LC50DM | 6.152 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.148 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.468 | NR-Aromatase | 0.128 |
| NR-ER | 0.27 | NR-ER-LBD | 0.31 |
| NR-PPAR-gamma | 0.39 | SR-ARE | 0.183 |
| SR-ATAD5 | 0.382 | SR-HSE | 0.042 |
| SR-MMP | 0.011 | SR-p53 | 0.026 |
Similar covalent drugs
No similar covalent drugs found for this compound.