Compound information
- Natural Products
- ZC3087370
- Molecular Formula
- C13H9Cl2F6NO
- Molecular Weight
- 378.996538588 g/mol
- Structure
-
- IUPAC Name
- (1S)-N-[3,5-bis(trifluoromethyl)phenyl]-2,2-dichloro-1-methyl-cyclopropanecarboxamide
- InChI
- InChI=1S/C13H9Cl2F6NO/c1-10(5-11(10,14)15)9(23)22-8-3-6(12(16,17)18)2-7(4-8)13(19,20)21/h2-4H,5H2,1H3,(H,22,23)/t10-/m0/s1
- InChI Key
- FJNFZOHIRVTQHO-JTQLQIEISA-N
- SMILES
- C[C@@]1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(Cl)Cl
- Source
- ZINC000002998159
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 4.913 |
| LogS | -5.699 | LogD | 4.022 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.811 | Pgp substrate | 0.075 |
| HIA | 0.974 | F20 % | 0.437 |
| F30 % | 0.51 | Caco-2 | -4.739 |
| MDCK | -4.852 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 95.909 |
| VD | 7.453 | Fu | 2.153 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.188 | CYP1A2 substrate | 0.375 |
| CYP2A6 substrate | 0.859 | CYP2B6 substrate | 0.302 |
| CYP2C19 inhibitor | 0.488 | CYP2C19 substrate | 0.667 |
| CYP2C8 substrate | 0.297 | CYP2C9 inhibitor | 0.846 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.378 |
| CYP2D6 substrate | 0.098 | CYP2E1 substrate | 0.401 |
| CYP3A4 inhibitor | 0.715 | CYP3A4 substrate | 0.952 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.037 | CL | 12.762 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.197 | Rat Oral Acute Toxicity | 0.291 |
| FDAMDD | 0.915 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.427 |
| Eye Irritation | 0.475 | Respiratory Toxicity | 0.857 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.667 | IGC50 | 3.809 |
| LC50FM | 5.453 | LC50DM | 7.727 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.488 | NR-AR-LBD | 0.447 |
| NR-AhR | 0.247 | NR-Aromatase | 0.518 |
| NR-ER | 0.507 | NR-ER-LBD | 0.531 |
| NR-PPAR-gamma | 0.885 | SR-ARE | 0.794 |
| SR-ATAD5 | 0.522 | SR-HSE | 0.601 |
| SR-MMP | 0.971 | SR-p53 | 0.894 |
Similar covalent drugs
No similar covalent drugs found for this compound.