Compound information
- Natural Products
- ZC435325
- Molecular Formula
- C11H13BrN2O3
- Molecular Weight
- 300.010954376 g/mol
- Structure
-
- IUPAC Name
- 3-ureidopropyl 4-bromobenzoate
- InChI
- InChI=1S/C11H13BrN2O3/c12-9-4-2-8(3-5-9)10(15)17-7-1-6-14-11(13)16/h2-5H,1,6-7H2,(H3,13,14,16)
- InChI Key
- BXUWPZUXQQWTLI-UHFFFAOYSA-N
- SMILES
- NC(=O)NCCCOC(=O)c1ccc(Br)cc1
- Source
- ZINC000070039583
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.42 Å2 | LogP | 2.217 |
| LogS | -2.893 | LogD | 1.734 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.102 | Pgp substrate | 0.417 |
| HIA | 0.963 | F20 % | 0.516 |
| F30 % | 0.024 | Caco-2 | -4.796 |
| MDCK | -5.043 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.946 | PPB | 77.229 |
| VD | 0.815 | Fu | 0.456 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.303 | CYP1A2 substrate | 0.675 |
| CYP2A6 substrate | 0.627 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.534 | CYP2C19 substrate | 0.687 |
| CYP2C8 substrate | 0.679 | CYP2C9 inhibitor | 0.104 |
| CYP2C9 substrate | 0.73 | CYP2D6 inhibitor | 0.733 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.804 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.799 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.373 | CL | 8.078 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.236 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.126 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.332 | IGC50 | 3.324 |
| LC50FM | 3.8 | LC50DM | 3.564 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.099 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.01 | NR-Aromatase | 0.025 |
| NR-ER | 0.256 | NR-ER-LBD | 0.362 |
| NR-PPAR-gamma | 0.187 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.338 | SR-HSE | 0.072 |
| SR-MMP | 0.007 | SR-p53 | 0.013 |
Similar covalent drugs
No similar covalent drugs found for this compound.