Compound information
- Natural Products
- ZC3062200
- Molecular Formula
- C14H9Cl2F3N2O
- Molecular Weight
- 348.004402928 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
- InChI
- InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)
- InChI Key
- ZFSXZJXLKAJIGS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000000001188
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 5.003 |
| LogS | -6.263 | LogD | 3.677 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.476 | Pgp substrate | 0.007 |
| HIA | 0.969 | F20 % | 0.992 |
| F30 % | 0.961 | Caco-2 | -5.098 |
| MDCK | -4.704 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 99.599 |
| VD | 1.421 | Fu | 2.293 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.776 | CYP2B6 substrate | 0.651 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.933 |
| CYP2C8 substrate | 0.864 | CYP2C9 inhibitor | 0.782 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.983 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.914 |
| CYP3A4 inhibitor | 0.286 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.174 | CL | 9.385 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.136 |
| FDAMDD | 0.739 | Skin Sensitization | 0.874 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.759 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.236 | IGC50 | 4.356 |
| LC50FM | 5.525 | LC50DM | 7.729 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.405 | NR-AR-LBD | 0.257 |
| NR-AhR | 0.93 | NR-Aromatase | 0.711 |
| NR-ER | 0.684 | NR-ER-LBD | 0.584 |
| NR-PPAR-gamma | 0.814 | SR-ARE | 0.785 |
| SR-ATAD5 | 0.467 | SR-HSE | 0.089 |
| SR-MMP | 0.976 | SR-p53 | 0.884 |
Similar covalent drugs
No similar covalent drugs found for this compound.