Compound information
- Natural Products
- ZC3138699
- Molecular Formula
- C14H8Cl3F3N2O
- Molecular Weight
- 381.965430576 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dichlorophenyl)urea
- InChI
- InChI=1S/C14H8Cl3F3N2O/c15-7-3-8(16)5-10(4-7)22-13(23)21-9-1-2-12(17)11(6-9)14(18,19)20/h1-6H,(H2,21,22,23)
- InChI Key
- WJWAXZDBTBQLSS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000096171098
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 5.682 |
| LogS | -6.739 | LogD | 3.549 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.962 | Pgp substrate | 0.034 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.963 | Caco-2 | -5.259 |
| MDCK | -4.803 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 101.437 |
| VD | 1.401 | Fu | 2.191 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.593 |
| CYP2A6 substrate | 0.766 | CYP2B6 substrate | 0.594 |
| CYP2C19 inhibitor | 0.993 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.921 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.885 |
| CYP2D6 substrate | 0.37 | CYP2E1 substrate | 0.28 |
| CYP3A4 inhibitor | 0.813 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.175 | CL | 6.67 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.103 |
| FDAMDD | 0.76 | Skin Sensitization | 0.962 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.65 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.513 | IGC50 | 4.927 |
| LC50FM | 5.731 | LC50DM | 7.645 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.354 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.923 | NR-Aromatase | 0.77 |
| NR-ER | 0.647 | NR-ER-LBD | 0.557 |
| NR-PPAR-gamma | 0.841 | SR-ARE | 0.756 |
| SR-ATAD5 | 0.452 | SR-HSE | 0.091 |
| SR-MMP | 0.976 | SR-p53 | 0.87 |
Similar covalent drugs
No similar covalent drugs found for this compound.