Compound information
- Natural Products
- ZC2354660
- Molecular Formula
- C11H8ClF6NO
- Molecular Weight
- 319.019860876 g/mol
- Structure
-
- IUPAC Name
- (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-propanamide
- InChI
- InChI=1S/C11H8ClF6NO/c1-5(12)9(20)19-8-3-6(10(13,14)15)2-7(4-8)11(16,17)18/h2-5H,1H3,(H,19,20)/t5-/m0/s1
- InChI Key
- CTMSTGZMZGUIBJ-YFKPBYRVSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000003107815
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 4.045 |
| LogS | -5.208 | LogD | 3.971 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.435 | Pgp substrate | 0.021 |
| HIA | 0.979 | F20 % | 0.977 |
| F30 % | 0.956 | Caco-2 | -5.053 |
| MDCK | -4.938 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 95.935 |
| VD | 4.431 | Fu | 2.142 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.554 |
| CYP2A6 substrate | 0.813 | CYP2B6 substrate | 0.337 |
| CYP2C19 inhibitor | 0.276 | CYP2C19 substrate | 0.695 |
| CYP2C8 substrate | 0.211 | CYP2C9 inhibitor | 0.466 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.314 |
| CYP2D6 substrate | 0.148 | CYP2E1 substrate | 0.473 |
| CYP3A4 inhibitor | 0.804 | CYP3A4 substrate | 0.978 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.057 | CL | 12.901 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.421 | Rat Oral Acute Toxicity | 0.274 |
| FDAMDD | 0.743 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.084 |
| Eye Irritation | 0.257 | Respiratory Toxicity | 0.603 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.913 | IGC50 | 3.88 |
| LC50FM | 5.208 | LC50DM | 7.908 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.379 | NR-AR-LBD | 0.337 |
| NR-AhR | 0.638 | NR-Aromatase | 0.229 |
| NR-ER | 0.412 | NR-ER-LBD | 0.441 |
| NR-PPAR-gamma | 0.838 | SR-ARE | 0.294 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.185 |
| SR-MMP | 0.861 | SR-p53 | 0.805 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.