Compound information
- Natural Products
- ZC654664
- Molecular Formula
- C13H18N2O4
- Molecular Weight
- 266.126657056 g/mol
- Structure
-
- IUPAC Name
- 4-methoxybutyl 4-ureidobenzoate
- InChI
- InChI=1S/C13H18N2O4/c1-18-8-2-3-9-19-12(16)10-4-6-11(7-5-10)15-13(14)17/h4-7H,2-3,8-9H2,1H3,(H3,14,15,17)
- InChI Key
- CFQHXGLOMWMDSB-UHFFFAOYSA-N
- SMILES
- COCCCCOC(=O)c1ccc(NC(N)=O)cc1
- Source
- ZINC000048868324
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 90.65 Å2 | LogP | 1.613 |
| LogS | -2.841 | LogD | 1.505 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.843 | Pgp substrate | 0.025 |
| HIA | 0.97 | F20 % | 0.513 |
| F30 % | 0.029 | Caco-2 | -4.8 |
| MDCK | -4.819 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.901 | PPB | 57.942 |
| VD | 0.717 | Fu | 0.12 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.671 |
| CYP2A6 substrate | 0.694 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.352 | CYP2C19 substrate | 0.707 |
| CYP2C8 substrate | 0.627 | CYP2C9 inhibitor | 0.635 |
| CYP2C9 substrate | 0.291 | CYP2D6 inhibitor | 0.394 |
| CYP2D6 substrate | 0.723 | CYP2E1 substrate | 0.754 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.586 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.249 | CL | 9.52 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.094 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.056 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.019 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.069 | IGC50 | 2.741 |
| LC50FM | 4.0 | LC50DM | 3.591 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.189 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.133 | NR-Aromatase | 0.027 |
| NR-ER | 0.571 | NR-ER-LBD | 0.447 |
| NR-PPAR-gamma | 0.356 | SR-ARE | 0.072 |
| SR-ATAD5 | 0.508 | SR-HSE | 0.074 |
| SR-MMP | 0.252 | SR-p53 | 0.182 |
Similar covalent drugs
No similar covalent drugs found for this compound.