Compound information
- Natural Products
- ZC3107773
- Molecular Formula
- C15H11Cl2F3N2O
- Molecular Weight
- 362.020052992 g/mol
- Structure
-
- IUPAC Name
- 1-(2-chloro-4-methyl-phenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
- InChI
- InChI=1S/C15H11Cl2F3N2O/c1-8-2-5-13(12(17)6-8)22-14(23)21-9-3-4-11(16)10(7-9)15(18,19)20/h2-7H,1H3,(H2,21,22,23)
- InChI Key
- MGJYVJWSEQZBPC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1
- Source
- ZINC000098073257
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.309 |
| LogS | -6.54 | LogD | 3.905 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.882 | Pgp substrate | 0.015 |
| HIA | 0.973 | F20 % | 0.989 |
| F30 % | 0.964 | Caco-2 | -5.107 |
| MDCK | -4.7 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 100.633 |
| VD | 2.01 | Fu | 2.21 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.807 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.984 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.755 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.826 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.965 |
| CYP3A4 inhibitor | 0.425 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.208 | CL | 7.625 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.157 | Rat Oral Acute Toxicity | 0.135 |
| FDAMDD | 0.706 | Skin Sensitization | 0.58 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.458 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.239 | IGC50 | 4.441 |
| LC50FM | 5.785 | LC50DM | 7.699 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.404 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.894 | NR-Aromatase | 0.698 |
| NR-ER | 0.617 | NR-ER-LBD | 0.601 |
| NR-PPAR-gamma | 0.854 | SR-ARE | 0.719 |
| SR-ATAD5 | 0.48 | SR-HSE | 0.079 |
| SR-MMP | 0.964 | SR-p53 | 0.868 |
Similar covalent drugs
No similar covalent drugs found for this compound.