Compound information
- Natural Products
- ZC1117663
- Molecular Formula
- C10H11BrN2O2
- Molecular Weight
- 270.000389692 g/mol
- Structure
-
- IUPAC Name
- 1-allyloxy-3-(2-bromophenyl)urea
- InChI
- InChI=1S/C10H11BrN2O2/c1-2-7-15-13-10(14)12-9-6-4-3-5-8(9)11/h2-6H,1,7H2,(H2,12,13,14)
- InChI Key
- WTYNGEWYTNVIDH-UHFFFAOYSA-N
- SMILES
- C=CCONC(=O)Nc1ccccc1Br
- Source
- ZINC000005171644
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 2.521 |
| LogS | -2.97 | LogD | 2.627 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.17 | Pgp substrate | 0.032 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.94 | Caco-2 | -4.79 |
| MDCK | -4.691 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.89 | PPB | 60.961 |
| VD | 1.892 | Fu | 0.317 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.979 | CYP1A2 substrate | 0.644 |
| CYP2A6 substrate | 0.748 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.325 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.968 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.96 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.395 | CL | 10.935 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.97 | Rat Oral Acute Toxicity | 0.293 |
| FDAMDD | 0.236 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.023 |
| Eye Irritation | 0.347 | Respiratory Toxicity | 0.56 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.106 | IGC50 | 2.367 |
| LC50FM | 3.783 | LC50DM | 5.503 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.697 | NR-Aromatase | 0.033 |
| NR-ER | 0.33 | NR-ER-LBD | 0.268 |
| NR-PPAR-gamma | 0.284 | SR-ARE | 0.144 |
| SR-ATAD5 | 0.346 | SR-HSE | 0.066 |
| SR-MMP | 0.014 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.