Compound information
- Natural Products
- ZC1117215
- Molecular Formula
- C10H11BrN2O
- Molecular Weight
- 254.005475072 g/mol
- Structure
-
- IUPAC Name
- 1-allyl-3-(2-bromophenyl)urea
- InChI
- InChI=1S/C10H11BrN2O/c1-2-7-12-10(14)13-9-6-4-3-5-8(9)11/h2-6H,1,7H2,(H2,12,13,14)
- InChI Key
- ZYUTZFMRKIBSEV-UHFFFAOYSA-N
- SMILES
- C=CCNC(=O)Nc1ccccc1Br
- Source
- ZINC000003165327
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 2.342 |
| LogS | -2.9 | LogD | 2.724 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.721 | Pgp substrate | 0.34 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.822 | Caco-2 | -4.705 |
| MDCK | -4.677 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.875 | PPB | 65.81 |
| VD | 1.877 | Fu | 0.391 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.941 | CYP1A2 substrate | 0.687 |
| CYP2A6 substrate | 0.746 | CYP2B6 substrate | 0.574 |
| CYP2C19 inhibitor | 0.302 | CYP2C19 substrate | 0.724 |
| CYP2C8 substrate | 0.744 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.966 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 0.962 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.733 | CL | 10.567 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.938 |
| Mutagenicity | 0.381 | Rat Oral Acute Toxicity | 0.082 |
| FDAMDD | 0.265 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.016 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.548 | Respiratory Toxicity | 0.704 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.088 | IGC50 | 2.759 |
| LC50FM | 4.042 | LC50DM | 4.847 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.229 |
| NR-AhR | 0.733 | NR-Aromatase | 0.035 |
| NR-ER | 0.417 | NR-ER-LBD | 0.269 |
| NR-PPAR-gamma | 0.299 | SR-ARE | 0.549 |
| SR-ATAD5 | 0.359 | SR-HSE | 0.078 |
| SR-MMP | 0.014 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.