Compound information
- Natural Products
- ZC3106453
- Molecular Formula
- C15H11Cl2F3N2O
- Molecular Weight
- 362.020052992 g/mol
- Structure
-
- IUPAC Name
- 1-(3-chloro-4-methyl-phenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
- InChI
- InChI=1S/C15H11Cl2F3N2O/c1-8-2-3-10(7-13(8)17)22-14(23)21-9-4-5-12(16)11(6-9)15(18,19)20/h2-7H,1H3,(H2,21,22,23)
- InChI Key
- ZFHRDYAQUVBNCB-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
- Source
- ZINC000098073307
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 | 5.504 |
| LogS | -6.632 | LogD | 3.775 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.527 | Pgp substrate | 0.028 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.967 | Caco-2 | -5.264 |
| MDCK | -4.728 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 100.082 |
| VD | 1.465 | Fu | 2.264 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.779 |
| CYP2A6 substrate | 0.804 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.99 | CYP2C19 substrate | 0.911 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.852 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.94 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.949 |
| CYP3A4 inhibitor | 0.684 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.185 | CL | 7.842 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.103 |
| FDAMDD | 0.764 | Skin Sensitization | 0.735 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.728 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.109 | IGC50 | 4.504 |
| LC50FM | 5.84 | LC50DM | 7.734 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.445 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.926 | NR-Aromatase | 0.805 |
| NR-ER | 0.678 | NR-ER-LBD | 0.604 |
| NR-PPAR-gamma | 0.828 | SR-ARE | 0.79 |
| SR-ATAD5 | 0.484 | SR-HSE | 0.091 |
| SR-MMP | 0.976 | SR-p53 | 0.881 |
Similar covalent drugs
No similar covalent drugs found for this compound.