Compound information
- Natural Products
- ZC2419867
- Molecular Formula
- C12H9F6NO
- Molecular Weight
- 297.058833228 g/mol
- Structure
-
- IUPAC Name
- N-[3,5-bis(trifluoromethyl)phenyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C12H9F6NO/c13-11(14,15)7-3-8(12(16,17)18)5-9(4-7)19-10(20)6-1-2-6/h3-6H,1-2H2,(H,19,20)
- InChI Key
- INAOUCDOWWYHMA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1
- Source
- ZINC000002869115
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.821 |
| LogS | -4.715 | LogD | 3.967 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.251 | Pgp substrate | 0.575 |
| HIA | 0.978 | F20 % | 0.98 |
| F30 % | 0.905 | Caco-2 | -5.012 |
| MDCK | -4.915 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.011 | PPB | 98.548 |
| VD | 1.976 | Fu | 2.296 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.936 | CYP1A2 substrate | 0.576 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.248 |
| CYP2C19 inhibitor | 0.631 | CYP2C19 substrate | 0.569 |
| CYP2C8 substrate | 0.218 | CYP2C9 inhibitor | 0.488 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.818 |
| CYP2D6 substrate | 0.083 | CYP2E1 substrate | 0.218 |
| CYP3A4 inhibitor | 0.326 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.04 | CL | 11.237 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.255 | Rat Oral Acute Toxicity | 0.508 |
| FDAMDD | 0.726 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.035 | Respiratory Toxicity | 0.325 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.186 | IGC50 | 3.571 |
| LC50FM | 4.132 | LC50DM | 7.431 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.365 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.512 | NR-Aromatase | 0.194 |
| NR-ER | 0.53 | NR-ER-LBD | 0.457 |
| NR-PPAR-gamma | 0.836 | SR-ARE | 0.481 |
| SR-ATAD5 | 0.38 | SR-HSE | 0.196 |
| SR-MMP | 0.917 | SR-p53 | 0.814 |
Similar covalent drugs
No similar covalent drugs found for this compound.