Compound information
- Natural Products
- ZC2419962
- Molecular Formula
- C13H11BrN2O
- Molecular Weight
- 290.005475072 g/mol
- Structure
-
- IUPAC Name
- 1-(2-bromophenyl)-3-phenyl-urea
- InChI
- InChI=1S/C13H11BrN2O/c14-11-8-4-5-9-12(11)16-13(17)15-10-6-2-1-3-7-10/h1-9H,(H2,15,16,17)
- InChI Key
- LCOWZPIPSUYVOG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1ccccc1Br
- Source
- ZINC000000241004
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 3.645 |
| LogS | -4.602 | LogD | 3.764 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.088 | Pgp substrate | 0.038 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.832 | Caco-2 | -4.666 |
| MDCK | -4.549 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.601 | PPB | 92.857 |
| VD | 0.532 | Fu | 1.757 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.759 |
| CYP2A6 substrate | 0.761 | CYP2B6 substrate | 0.556 |
| CYP2C19 inhibitor | 0.952 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.748 |
| CYP2C9 substrate | 0.938 | CYP2D6 inhibitor | 0.593 |
| CYP2D6 substrate | 0.756 | CYP2E1 substrate | 0.907 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.636 | CL | 6.908 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.129 |
| FDAMDD | 0.109 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.235 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.216 | Respiratory Toxicity | 0.652 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.212 | IGC50 | 3.736 |
| LC50FM | 4.218 | LC50DM | 4.242 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.255 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.915 | NR-Aromatase | 0.044 |
| NR-ER | 0.703 | NR-ER-LBD | 0.466 |
| NR-PPAR-gamma | 0.51 | SR-ARE | 0.52 |
| SR-ATAD5 | 0.51 | SR-HSE | 0.114 |
| SR-MMP | 0.896 | SR-p53 | 0.392 |
Similar covalent drugs
No similar covalent drugs found for this compound.