Compound information
- Natural Products
- ZC2851397
- Molecular Formula
- C13H10Br2N2O
- Molecular Weight
- 367.91598714 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis(2-bromophenyl)urea
- InChI
- InChI=1S/C13H10Br2N2O/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
- KGIPPUCGBSFACI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Br)Nc1ccccc1Br
- Source
- ZINC000001038935
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 | 4.149 |
| LogS | -5.461 | LogD | 4.027 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.091 | Pgp substrate | 0.036 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.91 | Caco-2 | -4.812 |
| MDCK | -4.545 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.429 | PPB | 97.588 |
| VD | 0.49 | Fu | 1.722 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.759 |
| CYP2A6 substrate | 0.72 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.924 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.867 | CYP2C9 inhibitor | 0.482 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.316 |
| CYP2D6 substrate | 0.835 | CYP2E1 substrate | 0.89 |
| CYP3A4 inhibitor | 0.043 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.558 | CL | 3.454 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.336 |
| FDAMDD | 0.218 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.738 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.303 | IGC50 | 3.836 |
| LC50FM | 4.656 | LC50DM | 6.453 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.292 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.897 | NR-Aromatase | 0.046 |
| NR-ER | 0.634 | NR-ER-LBD | 0.518 |
| NR-PPAR-gamma | 0.596 | SR-ARE | 0.359 |
| SR-ATAD5 | 0.507 | SR-HSE | 0.116 |
| SR-MMP | 0.918 | SR-p53 | 0.575 |
Similar covalent drugs
No similar covalent drugs found for this compound.