Compound information
- Natural Products
- ZC1114315
- Molecular Formula
- C9H8ClF3N2O
- Molecular Weight
- 252.027725216 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-[4-(trifluoromethyl)-2-pyridyl]propanamide
- InChI
- InChI=1S/C9H8ClF3N2O/c1-5(10)8(16)15-7-4-6(2-3-14-7)9(11,12)13/h2-5H,1H3,(H,14,15,16)/t5-/m0/s1
- InChI Key
- UXXDMTAQUUMJCS-YFKPBYRVSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1cc(C(F)(F)F)ccn1
- Source
- ZINC002325903742
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 2.749 |
| LogS | -3.279 | LogD | 2.857 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.583 | Pgp substrate | 0.015 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.974 | Caco-2 | -4.682 |
| MDCK | -4.773 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.758 | PPB | 71.701 |
| VD | 2.216 | Fu | 0.892 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.805 | CYP2B6 substrate | 0.745 |
| CYP2C19 inhibitor | 0.437 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.614 | CYP2C9 inhibitor | 0.612 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.599 | CYP2E1 substrate | 0.695 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.202 | CL | 10.975 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.075 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.593 | Rat Oral Acute Toxicity | 0.174 |
| FDAMDD | 0.276 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.067 |
| Eye Irritation | 0.336 | Respiratory Toxicity | 0.926 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.613 | IGC50 | 3.096 |
| LC50FM | 3.878 | LC50DM | 6.042 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.356 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.761 | NR-Aromatase | 0.275 |
| NR-ER | 0.378 | NR-ER-LBD | 0.378 |
| NR-PPAR-gamma | 0.68 | SR-ARE | 0.255 |
| SR-ATAD5 | 0.46 | SR-HSE | 0.162 |
| SR-MMP | 0.445 | SR-p53 | 0.78 |
Similar covalent drugs
No similar covalent drugs found for this compound.