Compound information
- Natural Products
- ZC739224
- Molecular Formula
- C9H9ClFNO
- Molecular Weight
- 201.035669808 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-(4-fluorophenyl)propanamide
- InChI
- InChI=1S/C9H9ClFNO/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
- WIDIGWZTSCBRNS-LURJTMIESA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccc(F)cc1
- Source
- ZINC000003887321
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 | 2.529 |
| LogS | -2.956 | LogD | 2.547 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.438 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.977 | Caco-2 | -4.658 |
| MDCK | -4.662 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 44.661 |
| VD | 1.765 | Fu | 0.802 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.891 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.808 | CYP2B6 substrate | 0.572 |
| CYP2C19 inhibitor | 0.443 | CYP2C19 substrate | 0.953 |
| CYP2C8 substrate | 0.856 | CYP2C9 inhibitor | 0.556 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.871 | CYP2E1 substrate | 0.655 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.925 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.243 | CL | 12.72 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.887 | Rat Oral Acute Toxicity | 0.254 |
| FDAMDD | 0.077 | Skin Sensitization | 0.035 |
| Carcinogenicity | 0.799 | Eye Corrosion | 0.994 |
| Eye Irritation | 0.909 | Respiratory Toxicity | 0.543 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.122 | IGC50 | 3.563 |
| LC50FM | 4.189 | LC50DM | 5.604 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.138 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.756 | NR-Aromatase | 0.085 |
| NR-ER | 0.402 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.457 | SR-ARE | 0.11 |
| SR-ATAD5 | 0.488 | SR-HSE | 0.094 |
| SR-MMP | 0.122 | SR-p53 | 0.53 |
Similar covalent drugs
No similar covalent drugs found for this compound.