Compound information
- Natural Products
- ZC1078794
- Molecular Formula
- C9H9BrFNO
- Molecular Weight
- 244.985154228 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-bromo-N-(3-fluorophenyl)propanamide
- InChI
- InChI=1S/C9H9BrFNO/c1-6(10)9(13)12-8-4-2-3-7(11)5-8/h2-6H,1H3,(H,12,13)/t6-/m0/s1
- InChI Key
- ISSRLGWQOCKVPM-LURJTMIESA-N
- SMILES
- C[C@H](Br)C(=O)Nc1cccc(F)c1
- Source
- ZINC000041693102
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.747 |
| LogS | -3.158 | LogD | 2.876 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.159 | Pgp substrate | 0.001 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.98 | Caco-2 | -4.653 |
| MDCK | -4.671 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.954 | PPB | 63.808 |
| VD | 1.696 | Fu | 0.669 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.775 |
| CYP2A6 substrate | 0.857 | CYP2B6 substrate | 0.813 |
| CYP2C19 inhibitor | 0.53 | CYP2C19 substrate | 0.951 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.597 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.11 |
| CYP2D6 substrate | 0.911 | CYP2E1 substrate | 0.875 |
| CYP3A4 inhibitor | 0.11 | CYP3A4 substrate | 0.616 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.43 | CL | 11.762 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.361 | Rat Oral Acute Toxicity | 0.213 |
| FDAMDD | 0.083 | Skin Sensitization | 0.916 |
| Carcinogenicity | 0.464 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.93 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.095 | IGC50 | 4.074 |
| LC50FM | 4.276 | LC50DM | 5.701 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.121 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.655 | NR-Aromatase | 0.095 |
| NR-ER | 0.295 | NR-ER-LBD | 0.334 |
| NR-PPAR-gamma | 0.46 | SR-ARE | 0.06 |
| SR-ATAD5 | 0.531 | SR-HSE | 0.078 |
| SR-MMP | 0.017 | SR-p53 | 0.045 |
Similar covalent drugs
No similar covalent drugs found for this compound.