Compound information
- Natural Products
- ZC3155863
- Molecular Formula
- C11H5Cl3F6N2O
- Molecular Weight
- 399.93716514 g/mol
- Structure
-
- IUPAC Name
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1,2,2-trichlorovinyl)urea
- InChI
- InChI=1S/C11H5Cl3F6N2O/c12-7(13)8(14)22-9(23)21-6-2-4(10(15,16)17)1-5(3-6)11(18,19)20/h1-3H,(H2,21,22,23)
- InChI Key
- QWJZTLRKTDJIPX-UHFFFAOYSA-N
- SMILES
- O=C(NC(Cl)=C(Cl)Cl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000002577664
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 1 |
| Heteroatom Count | 12 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.055 |
| LogS | -6.304 | LogD | 3.941 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.786 | Pgp substrate | 0.009 |
| HIA | 0.974 | F20 % | 0.988 |
| F30 % | 0.962 | Caco-2 | -4.793 |
| MDCK | -4.75 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 100.394 |
| VD | 2.384 | Fu | 2.184 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.951 | CYP1A2 substrate | 0.556 |
| CYP2A6 substrate | 0.739 | CYP2B6 substrate | 0.324 |
| CYP2C19 inhibitor | 0.701 | CYP2C19 substrate | 0.555 |
| CYP2C8 substrate | 0.299 | CYP2C9 inhibitor | 0.912 |
| CYP2C9 substrate | 0.005 | CYP2D6 inhibitor | 0.523 |
| CYP2D6 substrate | 0.157 | CYP2E1 substrate | 0.692 |
| CYP3A4 inhibitor | 0.075 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.142 | CL | 10.868 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.417 | Rat Oral Acute Toxicity | 0.709 |
| FDAMDD | 0.668 | Skin Sensitization | 0.566 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.022 |
| Eye Irritation | 0.032 | Respiratory Toxicity | 0.937 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.579 | IGC50 | 3.84 |
| LC50FM | 5.351 | LC50DM | 7.767 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.133 | NR-AR-LBD | 0.363 |
| NR-AhR | 0.149 | NR-Aromatase | 0.168 |
| NR-ER | 0.356 | NR-ER-LBD | 0.474 |
| NR-PPAR-gamma | 0.781 | SR-ARE | 0.693 |
| SR-ATAD5 | 0.349 | SR-HSE | 0.049 |
| SR-MMP | 0.965 | SR-p53 | 0.846 |
Similar covalent drugs
No similar covalent drugs found for this compound.