Compound information
- Natural Products
- ZC754159
- Molecular Formula
- C8H9BrN2O
- Molecular Weight
- 227.989825008 g/mol
- Structure
-
- IUPAC Name
- 1-(2-bromophenyl)-3-methyl-urea
- InChI
- InChI=1S/C8H9BrN2O/c1-10-8(12)11-7-5-3-2-4-6(7)9/h2-5H,1H3,(H2,10,11,12)
- InChI Key
- BBKCGIXOVZMZLD-UHFFFAOYSA-N
- SMILES
- CNC(=O)Nc1ccccc1Br
- Source
- ZINC000048465782
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 1.555 |
| LogS | -2.641 | LogD | 2.064 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.041 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.783 | Caco-2 | -4.708 |
| MDCK | -4.664 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 83.304 |
| VD | 0.526 | Fu | 0.263 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.733 |
| CYP2A6 substrate | 0.79 | CYP2B6 substrate | 0.594 |
| CYP2C19 inhibitor | 0.313 | CYP2C19 substrate | 0.75 |
| CYP2C8 substrate | 0.79 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.937 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.968 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.703 | CL | 7.398 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.723 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.264 |
| FDAMDD | 0.126 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.083 | Respiratory Toxicity | 0.105 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.253 | IGC50 | 2.353 |
| LC50FM | 3.202 | LC50DM | 4.089 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.503 | NR-Aromatase | 0.036 |
| NR-ER | 0.326 | NR-ER-LBD | 0.26 |
| NR-PPAR-gamma | 0.288 | SR-ARE | 0.292 |
| SR-ATAD5 | 0.351 | SR-HSE | 0.06 |
| SR-MMP | 0.018 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.