Compound information
- Natural Products
- ZC2377320
- Molecular Formula
- C14H13BrN2O
- Molecular Weight
- 304.021125136 g/mol
- Structure
-
- IUPAC Name
- 1-(2-bromophenyl)-3-(o-tolyl)urea
- InChI
- InChI=1S/C14H13BrN2O/c1-10-6-2-4-8-12(10)16-14(18)17-13-9-5-3-7-11(13)15/h2-9H,1H3,(H2,16,17,18)
- InChI Key
- ZZGDHLONRSGMOB-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)Nc1ccccc1Br
- Source
- ZINC000002886130
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 41.13 Å2 | LogP | 3.833 |
| LogS | -4.825 | LogD | 3.843 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.094 | Pgp substrate | 0.093 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.907 | Caco-2 | -4.71 |
| MDCK | -4.684 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.776 | PPB | 96.262 |
| VD | 0.669 | Fu | 1.828 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.744 | CYP2B6 substrate | 0.569 |
| CYP2C19 inhibitor | 0.889 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.862 | CYP2C9 inhibitor | 0.382 |
| CYP2C9 substrate | 0.981 | CYP2D6 inhibitor | 0.227 |
| CYP2D6 substrate | 0.83 | CYP2E1 substrate | 0.899 |
| CYP3A4 inhibitor | 0.075 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.565 | CL | 5.79 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.931 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.301 |
| FDAMDD | 0.106 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.092 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.019 | Respiratory Toxicity | 0.55 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.15 | IGC50 | 3.543 |
| LC50FM | 4.427 | LC50DM | 4.374 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.226 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.876 | NR-Aromatase | 0.048 |
| NR-ER | 0.577 | NR-ER-LBD | 0.457 |
| NR-PPAR-gamma | 0.532 | SR-ARE | 0.258 |
| SR-ATAD5 | 0.476 | SR-HSE | 0.101 |
| SR-MMP | 0.8 | SR-p53 | 0.289 |
Similar covalent drugs
No similar covalent drugs found for this compound.