Compound information
- Natural Products
- ZC3067807
- Molecular Formula
- C15H11ClF4N2O
- Molecular Weight
- 346.049603532 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-methyl-phenyl)urea
- InChI
- InChI=1S/C15H11ClF4N2O/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
- CCLLIOROJDKGHW-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(F)c1
- Source
- ZINC000096171075
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 | 4.932 |
| LogS | -6.296 | LogD | 4.02 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.963 | Pgp substrate | 0.606 |
| HIA | 0.972 | F20 % | 0.991 |
| F30 % | 0.966 | Caco-2 | -5.041 |
| MDCK | -4.725 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 100.371 |
| VD | 1.75 | Fu | 2.2 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.795 | CYP2B6 substrate | 0.688 |
| CYP2C19 inhibitor | 0.982 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.82 | CYP2C9 inhibitor | 0.693 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.762 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.967 |
| CYP3A4 inhibitor | 0.368 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.206 | CL | 8.38 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.181 | Rat Oral Acute Toxicity | 0.209 |
| FDAMDD | 0.732 | Skin Sensitization | 0.493 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.336 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.13 | IGC50 | 4.077 |
| LC50FM | 5.535 | LC50DM | 7.844 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.396 | NR-AR-LBD | 0.331 |
| NR-AhR | 0.91 | NR-Aromatase | 0.517 |
| NR-ER | 0.577 | NR-ER-LBD | 0.551 |
| NR-PPAR-gamma | 0.822 | SR-ARE | 0.659 |
| SR-ATAD5 | 0.452 | SR-HSE | 0.068 |
| SR-MMP | 0.951 | SR-p53 | 0.833 |
Similar covalent drugs
No similar covalent drugs found for this compound.