Compound information
- Natural Products
- ZC652109
- Molecular Formula
- C14H21N3O4
- Molecular Weight
- 295.153206152 g/mol
- Structure
-
- IUPAC Name
- N-(3,5-dimethoxyphenyl)-5-ureido-pentanamide
- InChI
- InChI=1S/C14H21N3O4/c1-20-11-7-10(8-12(9-11)21-2)17-13(18)5-3-4-6-16-14(15)19/h7-9H,3-6H2,1-2H3,(H,17,18)(H3,15,16,19)
- InChI Key
- RVIVWXUJIOLRCI-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)CCCCNC(N)=O)cc(OC)c1
- Source
- ZINC000026532228
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 102.68 Å2 | LogP | 1.047 |
| LogS | -2.098 | LogD | 1.266 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.941 | Pgp substrate | 0.918 |
| HIA | 0.954 | F20 % | 0.981 |
| F30 % | 0.219 | Caco-2 | -5.358 |
| MDCK | -5.715 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 84.405 |
| VD | 1.078 | Fu | 0.174 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.06 | CYP1A2 substrate | 0.62 |
| CYP2A6 substrate | 0.465 | CYP2B6 substrate | 0.466 |
| CYP2C19 inhibitor | 0.622 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.668 | CYP2C9 inhibitor | 0.523 |
| CYP2C9 substrate | 0.003 | CYP2D6 inhibitor | 0.791 |
| CYP2D6 substrate | 0.859 | CYP2E1 substrate | 0.184 |
| CYP3A4 inhibitor | 0.872 | CYP3A4 substrate | 0.489 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.644 | CL | 9.072 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.2 |
| Mutagenicity | 0.086 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.687 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.001 | IGC50 | 1.805 |
| LC50FM | 2.61 | LC50DM | 3.857 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.165 | NR-AR-LBD | 0.176 |
| NR-AhR | 0.024 | NR-Aromatase | 0.025 |
| NR-ER | 0.351 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.262 | SR-ARE | 0.153 |
| SR-ATAD5 | 0.422 | SR-HSE | 0.072 |
| SR-MMP | 0.009 | SR-p53 | 0.057 |
Similar covalent drugs
No similar covalent drugs found for this compound.