Compound information
- Natural Products
- ZC145488
- Molecular Formula
- C15H21N3O4
- Molecular Weight
- 307.153206152 g/mol
- Structure
-
- IUPAC Name
- 3-ureidopropyl 4-morpholinobenzoate
- InChI
- InChI=1S/C15H21N3O4/c16-15(20)17-6-1-9-22-14(19)12-2-4-13(5-3-12)18-7-10-21-11-8-18/h2-5H,1,6-11H2,(H3,16,17,20)
- InChI Key
- FGLSAKLREKQIKY-UHFFFAOYSA-N
- SMILES
- NC(=O)NCCCOC(=O)c1ccc(N2CCOCC2)cc1
- Source
- ZINC000089781101
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.89 Å2 | LogP | 0.826 |
| LogS | -2.71 | LogD | 0.631 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.458 |
| HIA | 0.969 | F20 % | 0.723 |
| F30 % | 0.002 | Caco-2 | -4.902 |
| MDCK | -5.258 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.073 | PPB | 65.655 |
| VD | 0.794 | Fu | 0.206 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.504 |
| CYP2A6 substrate | 0.571 | CYP2B6 substrate | 0.628 |
| CYP2C19 inhibitor | 0.131 | CYP2C19 substrate | 0.647 |
| CYP2C8 substrate | 0.603 | CYP2C9 inhibitor | 0.105 |
| CYP2C9 substrate | 0.008 | CYP2D6 inhibitor | 0.59 |
| CYP2D6 substrate | 0.904 | CYP2E1 substrate | 0.403 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.617 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.282 | CL | 5.274 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.187 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.068 | Skin Sensitization | 0.009 |
| Carcinogenicity | 0.042 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.001 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.351 | IGC50 | 2.598 |
| LC50FM | 1.253 | LC50DM | -4.147 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.268 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.109 | NR-Aromatase | 0.02 |
| NR-ER | 0.619 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.207 | SR-ARE | 0.711 |
| SR-ATAD5 | 0.536 | SR-HSE | 0.077 |
| SR-MMP | 0.01 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.