Compound information
- Natural Products
- ZC1649507
- Molecular Formula
- C10H9ClF3NO
- Molecular Weight
- 251.032476248 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-[3-(trifluoromethyl)phenyl]propanamide
- InChI
- InChI=1S/C10H9ClF3NO/c1-6(11)9(16)15-8-4-2-3-7(5-8)10(12,13)14/h2-6H,1H3,(H,15,16)/t6-/m1/s1
- InChI Key
- USTQTYMWZUKPEI-ZCFIWIBFSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1cccc(C(F)(F)F)c1
- Source
- ZINC000003066209
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.417 |
| LogS | -3.717 | LogD | 3.511 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.166 | Pgp substrate | 0.01 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.979 | Caco-2 | -4.721 |
| MDCK | -4.705 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.543 | PPB | 86.166 |
| VD | 2.632 | Fu | 1.567 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.872 | CYP2B6 substrate | 0.682 |
| CYP2C19 inhibitor | 0.978 | CYP2C19 substrate | 0.824 |
| CYP2C8 substrate | 0.583 | CYP2C9 inhibitor | 0.639 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.915 |
| CYP2D6 substrate | 0.54 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.348 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.179 | CL | 12.434 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.113 | Rat Oral Acute Toxicity | 0.175 |
| FDAMDD | 0.434 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.538 |
| Eye Irritation | 0.753 | Respiratory Toxicity | 0.513 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.541 | IGC50 | 3.578 |
| LC50FM | 4.517 | LC50DM | 6.218 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.299 | NR-AR-LBD | 0.285 |
| NR-AhR | 0.397 | NR-Aromatase | 0.107 |
| NR-ER | 0.294 | NR-ER-LBD | 0.394 |
| NR-PPAR-gamma | 0.546 | SR-ARE | 0.247 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.051 |
| SR-MMP | 0.071 | SR-p53 | 0.475 |
Similar covalent drugs
No similar covalent drugs found for this compound.