Compound information
- Natural Products
- ZC748226
- Molecular Formula
- C9H9ClFNO
- Molecular Weight
- 201.035669808 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-(3-fluorophenyl)propanamide
- InChI
- InChI=1S/C9H9ClFNO/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
- VJXUKJYCXBVIJL-LURJTMIESA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1cccc(F)c1
- Source
- ZINC000012504892
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 | 2.598 |
| LogS | -2.999 | LogD | 2.747 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.425 | Pgp substrate | 0.002 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.979 | Caco-2 | -4.667 |
| MDCK | -4.694 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.976 | PPB | 69.823 |
| VD | 1.443 | Fu | 0.845 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.782 |
| CYP2A6 substrate | 0.866 | CYP2B6 substrate | 0.817 |
| CYP2C19 inhibitor | 0.571 | CYP2C19 substrate | 0.948 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.698 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.102 |
| CYP2D6 substrate | 0.929 | CYP2E1 substrate | 0.89 |
| CYP3A4 inhibitor | 0.122 | CYP3A4 substrate | 0.703 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.341 | CL | 12.202 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.22 | Rat Oral Acute Toxicity | 0.14 |
| FDAMDD | 0.133 | Skin Sensitization | 0.054 |
| Carcinogenicity | 0.26 | Eye Corrosion | 0.988 |
| Eye Irritation | 0.876 | Respiratory Toxicity | 0.512 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.16 | IGC50 | 3.621 |
| LC50FM | 4.112 | LC50DM | 5.393 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.121 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.46 | NR-Aromatase | 0.072 |
| NR-ER | 0.32 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.383 | SR-ARE | 0.066 |
| SR-ATAD5 | 0.456 | SR-HSE | 0.075 |
| SR-MMP | 0.033 | SR-p53 | 0.099 |
Similar covalent drugs
No similar covalent drugs found for this compound.