Compound information
- Natural Products
- ZC1730051
- Molecular Formula
- C15H22N2O3
- Molecular Weight
- 278.163042564 g/mol
- Structure
-
- IUPAC Name
- butyl 4-(propylcarbamoylamino)benzoate
- InChI
- InChI=1S/C15H22N2O3/c1-3-5-11-20-14(18)12-6-8-13(9-7-12)17-15(19)16-10-4-2/h6-9H,3-5,10-11H2,1-2H3,(H2,16,17,19)
- InChI Key
- XVJWAWUENZZPHL-UHFFFAOYSA-N
- SMILES
- CCCCOC(=O)c1ccc(NC(=O)NCCC)cc1
- Source
- ZINC000001640225
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 3.801 |
| LogS | -4.28 | LogD | 3.531 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.245 | Pgp substrate | 0.243 |
| HIA | 0.968 | F20 % | 0.014 |
| F30 % | 0.0 | Caco-2 | -4.878 |
| MDCK | -5.069 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.281 | PPB | 79.786 |
| VD | 1.654 | Fu | 0.847 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.852 | CYP1A2 substrate | 0.684 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.898 | CYP2C19 substrate | 0.709 |
| CYP2C8 substrate | 0.613 | CYP2C9 inhibitor | 0.838 |
| CYP2C9 substrate | 0.897 | CYP2D6 inhibitor | 0.439 |
| CYP2D6 substrate | 0.842 | CYP2E1 substrate | 0.581 |
| CYP3A4 inhibitor | 0.11 | CYP3A4 substrate | 0.897 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.706 | CL | 10.343 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.077 | Hepatotoxicity | 0.348 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.22 | Skin Sensitization | 0.247 |
| Carcinogenicity | 0.22 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.179 | IGC50 | 4.226 |
| LC50FM | 4.832 | LC50DM | 4.299 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.425 | NR-Aromatase | 0.037 |
| NR-ER | 0.583 | NR-ER-LBD | 0.394 |
| NR-PPAR-gamma | 0.338 | SR-ARE | 0.072 |
| SR-ATAD5 | 0.486 | SR-HSE | 0.07 |
| SR-MMP | 0.297 | SR-p53 | 0.083 |
Similar covalent drugs
No similar covalent drugs found for this compound.