Compound information
- Natural Products
- ZC2378276
- Molecular Formula
- C13H10BrFN2O
- Molecular Weight
- 307.99605326 g/mol
- Structure
-
- IUPAC Name
- 1-(2-bromophenyl)-3-(2-fluorophenyl)urea
- InChI
- InChI=1S/C13H10BrFN2O/c14-9-5-1-3-7-11(9)16-13(18)17-12-8-4-2-6-10(12)15/h1-8H,(H2,16,17,18)
- InChI Key
- QGYIJQGDYKCIPJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)Nc1ccccc1Br
- Source
- ZINC000006699709
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 3.862 |
| LogS | -4.907 | LogD | 3.779 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.096 | Pgp substrate | 0.047 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.911 | Caco-2 | -4.747 |
| MDCK | -4.519 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.806 | PPB | 93.462 |
| VD | 0.512 | Fu | 1.73 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.73 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.885 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.863 | CYP2C9 inhibitor | 0.447 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.238 |
| CYP2D6 substrate | 0.854 | CYP2E1 substrate | 0.901 |
| CYP3A4 inhibitor | 0.035 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.492 | CL | 5.64 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.41 |
| FDAMDD | 0.159 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.631 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.142 | IGC50 | 3.399 |
| LC50FM | 4.327 | LC50DM | 5.279 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.267 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.887 | NR-Aromatase | 0.046 |
| NR-ER | 0.585 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.563 | SR-ARE | 0.358 |
| SR-ATAD5 | 0.484 | SR-HSE | 0.097 |
| SR-MMP | 0.754 | SR-p53 | 0.302 |
Similar covalent drugs
No similar covalent drugs found for this compound.