Compound information
- Natural Products
- ZC1079930
- Molecular Formula
- C9H8ClF2NO
- Molecular Weight
- 219.026247996 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-(3,4-difluorophenyl)propanamide
- InChI
- InChI=1S/C9H8ClF2NO/c1-5(10)9(14)13-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,13,14)/t5-/m0/s1
- InChI Key
- UOBXVFFWVLAFHO-YFKPBYRVSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccc(F)c(F)c1
- Source
- ZINC000012504910
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 | 2.883 |
| LogS | -3.157 | LogD | 2.905 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.471 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.974 | Caco-2 | -4.782 |
| MDCK | -4.676 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 41.795 |
| VD | 2.03 | Fu | 0.785 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.75 |
| CYP2A6 substrate | 0.855 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.631 | CYP2C19 substrate | 0.944 |
| CYP2C8 substrate | 0.823 | CYP2C9 inhibitor | 0.833 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.907 | CYP2E1 substrate | 0.816 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.941 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.178 | CL | 11.613 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.81 | Rat Oral Acute Toxicity | 0.259 |
| FDAMDD | 0.204 | Skin Sensitization | 0.446 |
| Carcinogenicity | 0.584 | Eye Corrosion | 0.814 |
| Eye Irritation | 0.827 | Respiratory Toxicity | 0.748 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.397 | IGC50 | 3.892 |
| LC50FM | 4.659 | LC50DM | 5.851 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.252 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.814 | NR-Aromatase | 0.147 |
| NR-ER | 0.351 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.44 | SR-ARE | 0.21 |
| SR-ATAD5 | 0.526 | SR-HSE | 0.12 |
| SR-MMP | 0.143 | SR-p53 | 0.509 |
Similar covalent drugs
No similar covalent drugs found for this compound.