Compound information
- Natural Products
- ZC1078877
- Molecular Formula
- C9H9BrFNO
- Molecular Weight
- 244.985154228 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- ZYPHUTLRFAVKHO-ZCFIWIBFSA-N
- SMILES
- C[C@@H](Br)C(=O)Nc1ccc(F)cc1
- Source
- ZINC000009262851
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 | 2.604 |
| LogS | -2.873 | LogD | 2.488 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.114 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.981 | Caco-2 | -4.588 |
| MDCK | -4.548 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.932 | PPB | 62.551 |
| VD | 1.866 | Fu | 0.764 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.495 |
| CYP2C19 inhibitor | 0.836 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.476 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.603 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.046 | CYP3A4 substrate | 0.919 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.361 | CL | 11.992 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.869 | Rat Oral Acute Toxicity | 0.318 |
| FDAMDD | 0.072 | Skin Sensitization | 0.96 |
| Carcinogenicity | 0.442 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.859 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.416 | IGC50 | 3.857 |
| LC50FM | 4.492 | LC50DM | 5.406 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.143 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.629 | NR-Aromatase | 0.088 |
| NR-ER | 0.289 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.366 | SR-ARE | 0.155 |
| SR-ATAD5 | 0.434 | SR-HSE | 0.052 |
| SR-MMP | 0.022 | SR-p53 | 0.095 |
Similar covalent drugs
No similar covalent drugs found for this compound.