Compound information
- Natural Products
- ZC1080084
- Molecular Formula
- C9H8ClF2NO
- Molecular Weight
- 219.026247996 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- UOBXVFFWVLAFHO-RXMQYKEDSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1ccc(F)c(F)c1
- Source
- ZINC000012504909
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 | 2.891 |
| LogS | -3.029 | LogD | 2.627 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.217 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.975 | Caco-2 | -4.663 |
| MDCK | -4.568 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.94 | PPB | 56.011 |
| VD | 2.08 | Fu | 0.935 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.82 | CYP2B6 substrate | 0.607 |
| CYP2C19 inhibitor | 0.819 | CYP2C19 substrate | 0.83 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.456 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.476 |
| CYP2D6 substrate | 0.633 | CYP2E1 substrate | 0.993 |
| CYP3A4 inhibitor | 0.152 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.226 | CL | 11.297 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.957 | Rat Oral Acute Toxicity | 0.326 |
| FDAMDD | 0.278 | Skin Sensitization | 0.517 |
| Carcinogenicity | 0.234 | Eye Corrosion | 0.427 |
| Eye Irritation | 0.856 | Respiratory Toxicity | 0.605 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.627 | IGC50 | 3.662 |
| LC50FM | 4.645 | LC50DM | 5.589 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.214 | NR-AR-LBD | 0.282 |
| NR-AhR | 0.7 | NR-Aromatase | 0.142 |
| NR-ER | 0.281 | NR-ER-LBD | 0.319 |
| NR-PPAR-gamma | 0.31 | SR-ARE | 0.28 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.052 |
| SR-MMP | 0.042 | SR-p53 | 0.157 |
Similar covalent drugs
No similar covalent drugs found for this compound.