Compound information
- Natural Products
- ZC748148
- Molecular Formula
- C9H9ClFNO
- Molecular Weight
- 201.035669808 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- VJXUKJYCXBVIJL-ZCFIWIBFSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1cccc(F)c1
- Source
- ZINC000012504891
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 | 2.593 |
| LogS | -2.9 | LogD | 2.476 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.198 | Pgp substrate | 0.003 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.983 | Caco-2 | -4.557 |
| MDCK | -4.564 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.963 | PPB | 70.842 |
| VD | 1.389 | Fu | 0.958 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.816 |
| CYP2A6 substrate | 0.848 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.919 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.746 | CYP2C9 inhibitor | 0.141 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.789 |
| CYP2D6 substrate | 0.795 | CYP2E1 substrate | 0.996 |
| CYP3A4 inhibitor | 0.308 | CYP3A4 substrate | 0.904 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.468 | CL | 11.584 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.304 | Rat Oral Acute Toxicity | 0.195 |
| FDAMDD | 0.165 | Skin Sensitization | 0.128 |
| Carcinogenicity | 0.077 | Eye Corrosion | 0.818 |
| Eye Irritation | 0.905 | Respiratory Toxicity | 0.218 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.595 | IGC50 | 3.407 |
| LC50FM | 4.138 | LC50DM | 5.242 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.167 | NR-Aromatase | 0.076 |
| NR-ER | 0.279 | NR-ER-LBD | 0.309 |
| NR-PPAR-gamma | 0.277 | SR-ARE | 0.094 |
| SR-ATAD5 | 0.387 | SR-HSE | 0.052 |
| SR-MMP | 0.013 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.