Compound information
- Natural Products
- ZC1079320
- Molecular Formula
- C9H8ClF2NO
- Molecular Weight
- 219.026247996 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- NKAAWRHWRIBYDQ-YFKPBYRVSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1cc(F)cc(F)c1
- Source
- ZINC000020206752
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 | 2.888 |
| LogS | -3.197 | LogD | 3.125 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.93 | Pgp substrate | 0.001 |
| HIA | 0.974 | F20 % | 0.99 |
| F30 % | 0.976 | Caco-2 | -4.689 |
| MDCK | -4.71 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.97 | PPB | 88.658 |
| VD | 2.086 | Fu | 1.007 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.944 | CYP1A2 substrate | 0.638 |
| CYP2A6 substrate | 0.827 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.412 | CYP2C19 substrate | 0.937 |
| CYP2C8 substrate | 0.657 | CYP2C9 inhibitor | 0.799 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.04 |
| CYP2D6 substrate | 0.635 | CYP2E1 substrate | 0.506 |
| CYP3A4 inhibitor | 0.471 | CYP3A4 substrate | 0.708 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.224 | CL | 11.843 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.084 | Rat Oral Acute Toxicity | 0.148 |
| FDAMDD | 0.271 | Skin Sensitization | 0.48 |
| Carcinogenicity | 0.083 | Eye Corrosion | 0.934 |
| Eye Irritation | 0.647 | Respiratory Toxicity | 0.358 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.042 | IGC50 | 3.836 |
| LC50FM | 4.416 | LC50DM | 6.275 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.641 | NR-Aromatase | 0.124 |
| NR-ER | 0.275 | NR-ER-LBD | 0.347 |
| NR-PPAR-gamma | 0.471 | SR-ARE | 0.137 |
| SR-ATAD5 | 0.449 | SR-HSE | 0.063 |
| SR-MMP | 0.027 | SR-p53 | 0.079 |
Similar covalent drugs
No similar covalent drugs found for this compound.