Compound information
- Natural Products
- ZC960330
- Molecular Formula
- C18H20N4O3
- Molecular Weight
- 340.1535405 g/mol
- Structure
-
- IUPAC Name
- 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H20N4O3/c23-18(20-15-2-1-5-19-11-15)22-8-6-21(7-9-22)12-14-3-4-16-17(10-14)25-13-24-16/h1-5,10-11H,6-9,12-13H2,(H,20,23)
- InChI Key
- OSMNDZOZYCDJPQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
- Source
- ZINC000024535535
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.93 Å2 | LogP | 1.471 |
| LogS | -2.669 | LogD | 2.102 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.1 | Pgp substrate | 0.538 |
| HIA | 0.966 | F20 % | 0.915 |
| F30 % | 0.431 | Caco-2 | -4.814 |
| MDCK | -5.041 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.837 | PPB | 60.497 |
| VD | 1.356 | Fu | 0.411 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.942 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.699 | CYP2B6 substrate | 0.802 |
| CYP2C19 inhibitor | 0.709 | CYP2C19 substrate | 0.887 |
| CYP2C8 substrate | 0.851 | CYP2C9 inhibitor | 0.819 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.998 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.943 |
| CYP3A4 inhibitor | 0.978 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.853 | CL | 14.165 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.583 | Hepatotoxicity | 0.554 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.707 |
| FDAMDD | 0.389 | Skin Sensitization | 0.949 |
| Carcinogenicity | 0.428 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.948 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.52 | IGC50 | 2.685 |
| LC50FM | 0.281 | LC50DM | -2.455 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.397 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.878 | NR-Aromatase | 0.026 |
| NR-ER | 0.408 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.133 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.459 | SR-HSE | 0.258 |
| SR-MMP | 0.033 | SR-p53 | 0.108 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.