Compound information
- Natural Products
- ZC3068004
- Molecular Formula
- C15H12ClF3N2O2
- Molecular Weight
- 344.053939964 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)urea
- InChI
- InChI=1S/C15H12ClF3N2O2/c1-23-11-5-2-9(3-6-11)20-14(22)21-10-4-7-13(16)12(8-10)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
- InChI Key
- QVDDJZFCHHXQHM-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
- Source
- ZINC000096171195
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 4.458 |
| LogS | -5.829 | LogD | 3.694 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.14 | Pgp substrate | 0.023 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.936 | Caco-2 | -5.087 |
| MDCK | -4.766 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 99.179 |
| VD | 1.248 | Fu | 2.206 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.764 | CYP2B6 substrate | 0.652 |
| CYP2C19 inhibitor | 0.979 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.827 | CYP2C9 inhibitor | 0.83 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.955 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.883 |
| CYP3A4 inhibitor | 0.499 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.24 | CL | 12.62 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.063 |
| FDAMDD | 0.755 | Skin Sensitization | 0.9 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.836 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.075 | IGC50 | 4.119 |
| LC50FM | 5.497 | LC50DM | 7.666 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.588 | NR-AR-LBD | 0.281 |
| NR-AhR | 0.924 | NR-Aromatase | 0.655 |
| NR-ER | 0.75 | NR-ER-LBD | 0.578 |
| NR-PPAR-gamma | 0.73 | SR-ARE | 0.835 |
| SR-ATAD5 | 0.503 | SR-HSE | 0.072 |
| SR-MMP | 0.963 | SR-p53 | 0.872 |
Similar covalent drugs
No similar covalent drugs found for this compound.