Compound information
- Natural Products
- ZC1078973
- Molecular Formula
- C9H9BrFNO
- Molecular Weight
- 244.985154228 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-bromo-N-(4-fluorophenyl)propanamide
- InChI
- InChI=1S/C9H9BrFNO/c1-6(10)9(13)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13)/t6-/m0/s1
- InChI Key
- ZYPHUTLRFAVKHO-LURJTMIESA-N
- SMILES
- C[C@H](Br)C(=O)Nc1ccc(F)cc1
- Source
- ZINC000009262848
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 | 2.68 |
| LogS | -3.112 | LogD | 2.632 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.111 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.978 | Caco-2 | -4.654 |
| MDCK | -4.639 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.967 | PPB | 37.827 |
| VD | 2.007 | Fu | 0.633 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.902 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.801 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.414 | CYP2C19 substrate | 0.959 |
| CYP2C8 substrate | 0.855 | CYP2C9 inhibitor | 0.504 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.841 | CYP2E1 substrate | 0.65 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.881 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.318 | CL | 12.266 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.823 | Rat Oral Acute Toxicity | 0.392 |
| FDAMDD | 0.061 | Skin Sensitization | 0.896 |
| Carcinogenicity | 0.866 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.866 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.11 | IGC50 | 3.943 |
| LC50FM | 4.368 | LC50DM | 5.65 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.83 | NR-Aromatase | 0.103 |
| NR-ER | 0.382 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.541 | SR-ARE | 0.079 |
| SR-ATAD5 | 0.555 | SR-HSE | 0.101 |
| SR-MMP | 0.035 | SR-p53 | 0.272 |
Similar covalent drugs
No similar covalent drugs found for this compound.