Compound information
- Natural Products
- ZC3070485
- Molecular Formula
- C15H11ClF4N2O
- Molecular Weight
- 346.049603532 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-fluoro-2-methyl-phenyl)urea
- InChI
- InChI=1S/C15H11ClF4N2O/c1-8-6-9(17)2-5-13(8)22-14(23)21-10-3-4-12(16)11(7-10)15(18,19)20/h2-7H,1H3,(H2,21,22,23)
- InChI Key
- MAQIHOODKNSHJH-UHFFFAOYSA-N
- SMILES
- Cc1cc(F)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000096171091
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 | 4.739 |
| LogS | -6.038 | LogD | 4.044 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.955 | Pgp substrate | 0.024 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -5.062 |
| MDCK | -4.72 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 100.413 |
| VD | 1.724 | Fu | 2.149 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.802 |
| CYP2A6 substrate | 0.794 | CYP2B6 substrate | 0.69 |
| CYP2C19 inhibitor | 0.979 | CYP2C19 substrate | 0.925 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.604 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.832 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.957 |
| CYP3A4 inhibitor | 0.34 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.16 | CL | 8.539 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.167 | Rat Oral Acute Toxicity | 0.179 |
| FDAMDD | 0.779 | Skin Sensitization | 0.643 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.443 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.245 | IGC50 | 3.858 |
| LC50FM | 5.485 | LC50DM | 7.849 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.402 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.904 | NR-Aromatase | 0.556 |
| NR-ER | 0.582 | NR-ER-LBD | 0.562 |
| NR-PPAR-gamma | 0.812 | SR-ARE | 0.654 |
| SR-ATAD5 | 0.444 | SR-HSE | 0.068 |
| SR-MMP | 0.954 | SR-p53 | 0.838 |
Similar covalent drugs
No similar covalent drugs found for this compound.