Compound information
- Natural Products
- ZC1079319
- Molecular Formula
- C9H8ClF2NO
- Molecular Weight
- 219.026247996 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-(3,5-difluorophenyl)propanamide
- InChI
- InChI=1S/C9H8ClF2NO/c1-5(10)9(14)13-8-3-6(11)2-7(12)4-8/h2-5H,1H3,(H,13,14)/t5-/m1/s1
- InChI Key
- NKAAWRHWRIBYDQ-RXMQYKEDSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1cc(F)cc(F)c1
- Source
- ZINC000020206748
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 | 2.892 |
| LogS | -3.126 | LogD | 2.918 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.732 | Pgp substrate | 0.002 |
| HIA | 0.974 | F20 % | 0.99 |
| F30 % | 0.977 | Caco-2 | -4.554 |
| MDCK | -4.644 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.89 | PPB | 88.824 |
| VD | 2.045 | Fu | 1.103 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.699 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.706 | CYP2C19 substrate | 0.9 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.249 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.244 |
| CYP2D6 substrate | 0.444 | CYP2E1 substrate | 0.48 |
| CYP3A4 inhibitor | 0.544 | CYP3A4 substrate | 0.895 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.304 | CL | 11.44 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.327 | Rat Oral Acute Toxicity | 0.156 |
| FDAMDD | 0.319 | Skin Sensitization | 0.55 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.591 |
| Eye Irritation | 0.758 | Respiratory Toxicity | 0.162 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.338 | IGC50 | 3.65 |
| LC50FM | 4.468 | LC50DM | 5.673 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.119 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.366 | NR-Aromatase | 0.112 |
| NR-ER | 0.266 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.354 | SR-ARE | 0.187 |
| SR-ATAD5 | 0.377 | SR-HSE | 0.044 |
| SR-MMP | 0.012 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.