Compound information
- Natural Products
- ZC1932258
- Molecular Formula
- C14H11BrN2O3
- Molecular Weight
- 333.995304312 g/mol
- Structure
-
- IUPAC Name
- (4-bromophenyl) 4-ureidobenzoate
- InChI
- InChI=1S/C14H11BrN2O3/c15-10-3-7-12(8-4-10)20-13(18)9-1-5-11(6-2-9)17-14(16)19/h1-8H,(H3,16,17,19)
- InChI Key
- PPDCBYLBPOYXOJ-UHFFFAOYSA-N
- SMILES
- NC(=O)Nc1ccc(C(=O)Oc2ccc(Br)cc2)cc1
- Source
- ZINC000042486106
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.42 Å2 | LogP | 3.58 |
| LogS | -4.834 | LogD | 3.354 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.017 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.852 | Caco-2 | -4.821 |
| MDCK | -5.138 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.807 | PPB | 89.647 |
| VD | 0.552 | Fu | 1.592 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.414 | CYP1A2 substrate | 0.748 |
| CYP2A6 substrate | 0.6 | CYP2B6 substrate | 0.541 |
| CYP2C19 inhibitor | 0.543 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.827 | CYP2C9 inhibitor | 0.414 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.103 |
| CYP2D6 substrate | 0.605 | CYP2E1 substrate | 0.726 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.877 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.359 | CL | 6.526 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.348 | Hepatotoxicity | 0.884 |
| Mutagenicity | 0.124 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.409 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.563 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.023 | Respiratory Toxicity | 0.061 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.571 | IGC50 | 4.28 |
| LC50FM | 4.766 | LC50DM | 6.658 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.338 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.614 | NR-Aromatase | 0.029 |
| NR-ER | 0.793 | NR-ER-LBD | 0.555 |
| NR-PPAR-gamma | 0.697 | SR-ARE | 0.368 |
| SR-ATAD5 | 0.594 | SR-HSE | 0.089 |
| SR-MMP | 0.919 | SR-p53 | 0.72 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.