Compound information
- Natural Products
- ZC2074625
- Molecular Formula
- C10H8Cl2F3NO
- Molecular Weight
- 284.993503896 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
- InChI
- InChI=1S/C10H8Cl2F3NO/c1-5(11)9(17)16-6-2-3-8(12)7(4-6)10(13,14)15/h2-5H,1H3,(H,16,17)/t5-/m1/s1
- InChI Key
- CVBXUJHXQAXTNE-RXMQYKEDSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000003066212
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.883 |
| LogS | -4.247 | LogD | 3.653 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.165 | Pgp substrate | 0.004 |
| HIA | 0.964 | F20 % | 0.986 |
| F30 % | 0.973 | Caco-2 | -4.815 |
| MDCK | -4.714 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.257 | PPB | 94.965 |
| VD | 3.85 | Fu | 1.709 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.869 | CYP2B6 substrate | 0.668 |
| CYP2C19 inhibitor | 0.961 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.658 | CYP2C9 inhibitor | 0.711 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.915 |
| CYP2D6 substrate | 0.596 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.499 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.127 | CL | 12.324 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.353 | Rat Oral Acute Toxicity | 0.297 |
| FDAMDD | 0.607 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.202 |
| Eye Irritation | 0.41 | Respiratory Toxicity | 0.785 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.799 | IGC50 | 4.164 |
| LC50FM | 5.312 | LC50DM | 6.969 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.417 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.695 | NR-Aromatase | 0.265 |
| NR-ER | 0.347 | NR-ER-LBD | 0.467 |
| NR-PPAR-gamma | 0.641 | SR-ARE | 0.458 |
| SR-ATAD5 | 0.436 | SR-HSE | 0.078 |
| SR-MMP | 0.408 | SR-p53 | 0.794 |
Similar covalent drugs
No similar covalent drugs found for this compound.