Compound information
- Natural Products
- ZC3109503
- Molecular Formula
- C14H8Cl2F4N2O
- Molecular Weight
- 365.994981116 g/mol
- Structure
-
- IUPAC Name
- 1-(3-chloro-4-fluoro-phenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
- InChI
- InChI=1S/C14H8Cl2F4N2O/c15-10-3-1-7(5-9(10)14(18,19)20)21-13(23)22-8-2-4-12(17)11(16)6-8/h1-6H,(H2,21,22,23)
- InChI Key
- IVTJISBLSQWDNA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000001752458
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.249 |
| LogS | -6.527 | LogD | 3.784 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.727 | Pgp substrate | 0.005 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.963 | Caco-2 | -5.371 |
| MDCK | -4.779 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 99.686 |
| VD | 1.804 | Fu | 2.178 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.804 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.988 | CYP2C19 substrate | 0.906 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.884 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.965 |
| CYP2D6 substrate | 0.963 | CYP2E1 substrate | 0.933 |
| CYP3A4 inhibitor | 0.581 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.13 | CL | 8.067 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.079 | Rat Oral Acute Toxicity | 0.249 |
| FDAMDD | 0.845 | Skin Sensitization | 0.881 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.756 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.237 | IGC50 | 4.594 |
| LC50FM | 5.797 | LC50DM | 7.927 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.474 | NR-AR-LBD | 0.284 |
| NR-AhR | 0.922 | NR-Aromatase | 0.798 |
| NR-ER | 0.671 | NR-ER-LBD | 0.609 |
| NR-PPAR-gamma | 0.841 | SR-ARE | 0.797 |
| SR-ATAD5 | 0.487 | SR-HSE | 0.088 |
| SR-MMP | 0.976 | SR-p53 | 0.883 |
Similar covalent drugs
No similar covalent drugs found for this compound.