Compound information
- Natural Products
- ZC2566296
- Molecular Formula
- C16H12ClF3N2O2
- Molecular Weight
- 356.053939964 g/mol
- Structure
-
- IUPAC Name
- 3-[(2-chloroacetyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
- InChI
- InChI=1S/C16H12ClF3N2O2/c17-9-14(23)21-12-5-1-3-10(7-12)15(24)22-13-6-2-4-11(8-13)16(18,19)20/h1-8H,9H2,(H,21,23)(H,22,24)
- InChI Key
- NQICBDPFUAPOJE-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
- Source
- ZINC000003246418
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 3.586 |
| LogS | -4.906 | LogD | 3.473 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.144 | Pgp substrate | 0.014 |
| HIA | 0.962 | F20 % | 0.966 |
| F30 % | 0.933 | Caco-2 | -5.271 |
| MDCK | -4.932 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.306 | PPB | 97.013 |
| VD | 0.869 | Fu | 2.211 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.578 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.992 | CYP2C19 substrate | 0.907 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.984 |
| CYP2C9 substrate | 0.18 | CYP2D6 inhibitor | 0.985 |
| CYP2D6 substrate | 0.752 | CYP2E1 substrate | 0.773 |
| CYP3A4 inhibitor | 0.84 | CYP3A4 substrate | 0.977 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.196 | CL | 8.639 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.343 | Rat Oral Acute Toxicity | 0.519 |
| FDAMDD | 0.416 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.136 | Respiratory Toxicity | 0.799 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.047 | IGC50 | 4.166 |
| LC50FM | 5.089 | LC50DM | 6.454 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.384 | NR-AR-LBD | 0.373 |
| NR-AhR | 0.951 | NR-Aromatase | 0.71 |
| NR-ER | 0.83 | NR-ER-LBD | 0.731 |
| NR-PPAR-gamma | 0.97 | SR-ARE | 0.985 |
| SR-ATAD5 | 0.822 | SR-HSE | 0.915 |
| SR-MMP | 0.974 | SR-p53 | 0.964 |
Similar covalent drugs
No similar covalent drugs found for this compound.