Compound information
- Natural Products
- ZC3088629
- Molecular Formula
- C13H9Cl2F6NO
- Molecular Weight
- 378.996538588 g/mol
- Structure
-
- IUPAC Name
- (1R)-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-/m1/s1
- InChI Key
- FJNFZOHIRVTQHO-SNVBAGLBSA-N
- SMILES
- C[C@]1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(Cl)Cl
- Source
- ZINC000002998160
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 | 4.799 |
| LogS | -5.588 | LogD | 3.95 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.325 | Pgp substrate | 0.053 |
| HIA | 0.977 | F20 % | 0.588 |
| F30 % | 0.91 | Caco-2 | -4.664 |
| MDCK | -4.84 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.719 | PPB | 97.29 |
| VD | 6.286 | Fu | 2.083 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.684 | CYP1A2 substrate | 0.414 |
| CYP2A6 substrate | 0.798 | CYP2B6 substrate | 0.274 |
| CYP2C19 inhibitor | 0.695 | CYP2C19 substrate | 0.629 |
| CYP2C8 substrate | 0.249 | CYP2C9 inhibitor | 0.67 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.329 |
| CYP2D6 substrate | 0.086 | CYP2E1 substrate | 0.502 |
| CYP3A4 inhibitor | 0.844 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.058 | CL | 12.963 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.518 | Rat Oral Acute Toxicity | 0.389 |
| FDAMDD | 0.895 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.262 |
| Eye Irritation | 0.635 | Respiratory Toxicity | 0.791 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.278 | IGC50 | 3.657 |
| LC50FM | 5.397 | LC50DM | 7.83 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.419 | NR-AR-LBD | 0.431 |
| NR-AhR | 0.058 | NR-Aromatase | 0.341 |
| NR-ER | 0.463 | NR-ER-LBD | 0.479 |
| NR-PPAR-gamma | 0.887 | SR-ARE | 0.699 |
| SR-ATAD5 | 0.488 | SR-HSE | 0.165 |
| SR-MMP | 0.963 | SR-p53 | 0.844 |
Similar covalent drugs
No similar covalent drugs found for this compound.