Compound information
- Natural Products
- ZC1475558
- Molecular Formula
- C18H27N3O3
- Molecular Weight
- 333.205241724 g/mol
- Structure
-
- IUPAC Name
- N4-isobutyl-N1-(4-methoxyphenyl)piperidine-1,4-dicarboxamide
- InChI
- InChI=1S/C18H27N3O3/c1-13(2)12-19-17(22)14-8-10-21(11-9-14)18(23)20-15-4-6-16(24-3)7-5-15/h4-7,13-14H,8-12H2,1-3H3,(H,19,22)(H,20,23)
- InChI Key
- JUSVSUCJLQRHBU-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCC(C(=O)NCC(C)C)CC2)cc1
- Source
- ZINC000012906528
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.67 Å2 | LogP | 2.262 |
| LogS | -3.647 | LogD | 3.001 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.965 |
| HIA | 0.934 | F20 % | 0.992 |
| F30 % | 0.542 | Caco-2 | -4.805 |
| MDCK | -5.724 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.763 | PPB | 58.984 |
| VD | 0.649 | Fu | 0.686 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.558 |
| CYP2A6 substrate | 0.576 | CYP2B6 substrate | 0.587 |
| CYP2C19 inhibitor | 0.721 | CYP2C19 substrate | 0.707 |
| CYP2C8 substrate | 0.681 | CYP2C9 inhibitor | 0.394 |
| CYP2C9 substrate | 0.916 | CYP2D6 inhibitor | 0.062 |
| CYP2D6 substrate | 0.894 | CYP2E1 substrate | 0.369 |
| CYP3A4 inhibitor | 0.091 | CYP3A4 substrate | 0.913 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.554 | CL | 6.477 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.773 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.391 | Skin Sensitization | 0.944 |
| Carcinogenicity | 0.26 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.073 | IGC50 | 2.886 |
| LC50FM | -0.73 | LC50DM | 1.448 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.116 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.025 | NR-Aromatase | 0.041 |
| NR-ER | 0.402 | NR-ER-LBD | 0.282 |
| NR-PPAR-gamma | 0.251 | SR-ARE | 0.442 |
| SR-ATAD5 | 0.504 | SR-HSE | 0.088 |
| SR-MMP | 0.091 | SR-p53 | 0.068 |
Similar covalent drugs
No similar covalent drugs found for this compound.