Compound information
- Natural Products
- ZC1114553
- Molecular Formula
- C9H8ClF3N2O
- Molecular Weight
- 252.027725216 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- UXXDMTAQUUMJCS-RXMQYKEDSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1cc(C(F)(F)F)ccn1
- Source
- ZINC002325903741
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 | 2.747 |
| LogS | -3.1 | LogD | 2.621 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.21 | Pgp substrate | 0.037 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.978 | Caco-2 | -4.614 |
| MDCK | -4.748 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.767 | PPB | 74.001 |
| VD | 1.716 | Fu | 0.917 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.819 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.875 | CYP2C19 substrate | 0.806 |
| CYP2C8 substrate | 0.549 | CYP2C9 inhibitor | 0.379 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.173 |
| CYP2D6 substrate | 0.391 | CYP2E1 substrate | 0.966 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.197 | CL | 10.519 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.953 |
| Mutagenicity | 0.47 | Rat Oral Acute Toxicity | 0.266 |
| FDAMDD | 0.31 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.037 |
| Eye Irritation | 0.395 | Respiratory Toxicity | 0.907 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.057 | IGC50 | 3.195 |
| LC50FM | 3.872 | LC50DM | 5.274 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.335 | NR-AR-LBD | 0.316 |
| NR-AhR | 0.545 | NR-Aromatase | 0.259 |
| NR-ER | 0.336 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.539 | SR-ARE | 0.324 |
| SR-ATAD5 | 0.431 | SR-HSE | 0.061 |
| SR-MMP | 0.165 | SR-p53 | 0.648 |
Similar covalent drugs
No similar covalent drugs found for this compound.