Compound information
- Natural Products
- ZC2898286
- Molecular Formula
- C16H12BrF3N2O2
- Molecular Weight
- 400.003424384 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(2-bromoacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
- InChI
- InChI=1S/C16H12BrF3N2O2/c17-9-14(23)10-4-6-12(7-5-10)21-15(24)22-13-3-1-2-11(8-13)16(18,19)20/h1-8H,9H2,(H2,21,22,24)
- InChI Key
- BEUUUAQITBRIEY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(C(=O)CBr)cc1)Nc1cccc(C(F)(F)F)c1
- Source
- ZINC000043191249
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 4.139 |
| LogS | -6.096 | LogD | 3.635 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.046 |
| HIA | 0.974 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.702 |
| MDCK | -4.727 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.121 | PPB | 97.165 |
| VD | 0.68 | Fu | 2.242 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.733 |
| CYP2A6 substrate | 0.679 | CYP2B6 substrate | 0.597 |
| CYP2C19 inhibitor | 0.983 | CYP2C19 substrate | 0.914 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.731 |
| CYP2C9 substrate | 0.888 | CYP2D6 inhibitor | 0.884 |
| CYP2D6 substrate | 0.949 | CYP2E1 substrate | 0.76 |
| CYP3A4 inhibitor | 0.446 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.372 | CL | 8.705 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.104 | Rat Oral Acute Toxicity | 0.763 |
| FDAMDD | 0.287 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.12 |
| Eye Irritation | 0.305 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.335 | IGC50 | 4.488 |
| LC50FM | 5.588 | LC50DM | 7.367 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.572 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.933 | NR-Aromatase | 0.124 |
| NR-ER | 0.804 | NR-ER-LBD | 0.671 |
| NR-PPAR-gamma | 0.874 | SR-ARE | 0.944 |
| SR-ATAD5 | 0.613 | SR-HSE | 0.217 |
| SR-MMP | 0.943 | SR-p53 | 0.888 |
Similar covalent drugs
No similar covalent drugs found for this compound.