Compound information
- Natural Products
- ZC739392
- Molecular Formula
- C9H9ClFNO
- Molecular Weight
- 201.035669808 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- WIDIGWZTSCBRNS-ZCFIWIBFSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1ccc(F)cc1
- Source
- ZINC000003887322
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 | -2.799 | LogD | 2.308 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.19 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.564 |
| MDCK | -4.521 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.967 | PPB | 59.358 |
| VD | 1.626 | Fu | 0.974 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.694 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.498 |
| CYP2C19 inhibitor | 0.756 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.457 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.12 |
| CYP2D6 substrate | 0.622 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.95 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.323 | CL | 12.192 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.941 | Rat Oral Acute Toxicity | 0.382 |
| FDAMDD | 0.116 | Skin Sensitization | 0.053 |
| Carcinogenicity | 0.507 | Eye Corrosion | 0.932 |
| Eye Irritation | 0.913 | Respiratory Toxicity | 0.258 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.501 | IGC50 | 3.459 |
| LC50FM | 4.217 | LC50DM | 5.636 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.119 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.562 | NR-Aromatase | 0.084 |
| NR-ER | 0.301 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.33 | SR-ARE | 0.148 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.056 |
| SR-MMP | 0.032 | SR-p53 | 0.165 |
Similar covalent drugs
No similar covalent drugs found for this compound.