Compound information
- Natural Products
- ZC3088492
- Molecular Formula
- C14H8Cl3F3N2O
- Molecular Weight
- 381.965430576 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,4-dichlorophenyl)urea
- InChI
- InChI=1S/C14H8Cl3F3N2O/c15-10-3-1-7(5-9(10)14(18,19)20)21-13(23)22-8-2-4-11(16)12(17)6-8/h1-6H,(H2,21,22,23)
- InChI Key
- MVMXTBDUXJGRAR-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000000950162
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 | 5.607 |
| LogS | -6.704 | LogD | 3.593 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.791 | Pgp substrate | 0.003 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.954 | Caco-2 | -5.306 |
| MDCK | -4.765 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 99.577 |
| VD | 1.9 | Fu | 2.247 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.766 |
| CYP2A6 substrate | 0.813 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.896 |
| CYP2C8 substrate | 0.778 | CYP2C9 inhibitor | 0.864 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.976 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.923 |
| CYP3A4 inhibitor | 0.631 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.158 | CL | 7.4 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.203 |
| FDAMDD | 0.844 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.839 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.825 | IGC50 | 4.928 |
| LC50FM | 5.954 | LC50DM | 7.711 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.468 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.927 | NR-Aromatase | 0.875 |
| NR-ER | 0.686 | NR-ER-LBD | 0.642 |
| NR-PPAR-gamma | 0.857 | SR-ARE | 0.822 |
| SR-ATAD5 | 0.502 | SR-HSE | 0.13 |
| SR-MMP | 0.98 | SR-p53 | 0.902 |
Similar covalent drugs
No similar covalent drugs found for this compound.