Compound information
- Natural Products
- NACP72814
- Molecular Formula
- C10H6ClF6NO
- Molecular Weight
- 305.004210812 g/mol
- Structure
-
- IUPAC Name
- N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-acetamide
- InChI
- InChI=1S/C10H6ClF6NO/c11-4-8(19)18-7-2-5(9(12,13)14)1-6(3-7)10(15,16)17/h1-3H,4H2,(H,18,19)
- InChI Key
- LEYIUTOAQOUAFG-UHFFFAOYSA-N
- SMILES
- O=C(NC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F)CCl
- CAS
- 790-75-0
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Trifluoromethylbenzenes
- Source
- CNP0057317
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | 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 | 3.669 |
| LogS | -4.122 | LogD | 3.591 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.468 | Pgp substrate | 0.029 |
| HIA | 0.972 | F20 % | 0.984 |
| F30 % | 0.964 | Caco-2 | -5.005 |
| MDCK | -4.85 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 98.122 |
| VD | 4.708 | Fu | 2.16 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.979 | CYP1A2 substrate | 0.554 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.272 |
| CYP2C19 inhibitor | 0.744 | CYP2C19 substrate | 0.569 |
| CYP2C8 substrate | 0.194 | CYP2C9 inhibitor | 0.594 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.772 |
| CYP2D6 substrate | 0.088 | CYP2E1 substrate | 0.442 |
| CYP3A4 inhibitor | 0.691 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.082 | CL | 12.938 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.044 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.128 | Rat Oral Acute Toxicity | 0.688 |
| FDAMDD | 0.72 | Skin Sensitization | 0.148 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.946 |
| Eye Irritation | 0.537 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.672 | IGC50 | 3.992 |
| LC50FM | 5.011 | LC50DM | 7.405 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.37 | NR-AR-LBD | 0.427 |
| NR-AhR | 0.756 | NR-Aromatase | 0.443 |
| NR-ER | 0.534 | NR-ER-LBD | 0.573 |
| NR-PPAR-gamma | 0.953 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.52 | SR-HSE | 0.911 |
| SR-MMP | 0.919 | SR-p53 | 0.943 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.