Compound information
- Natural Products
- ZC1024163
- Molecular Formula
- C20H26N4O2
- Molecular Weight
- 354.205576072 g/mol
- Structure
-
- IUPAC Name
- N,N-dimethyl-4-[[4-(2-pyridylmethoxy)phenyl]methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H26N4O2/c1-22(2)20(25)24-13-11-23(12-14-24)15-17-6-8-19(9-7-17)26-16-18-5-3-4-10-21-18/h3-10H,11-16H2,1-2H3
- InChI Key
- OBGIDEGIVSQWQI-UHFFFAOYSA-N
- SMILES
- CN(C)C(=O)N1CCN(Cc2ccc(OCc3ccccn3)cc2)CC1
- Source
- ZINC000058281624
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 48.91 Å2 | LogP | 1.607 |
| LogS | -1.81 | LogD | 1.88 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.969 |
| HIA | 0.003 | F20 % | 0.901 |
| F30 % | 0.351 | Caco-2 | -4.739 |
| MDCK | -4.925 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.479 | PPB | 61.698 |
| VD | 1.736 | Fu | 0.313 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.157 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.753 |
| CYP2C19 inhibitor | 0.363 | CYP2C19 substrate | 0.817 |
| CYP2C8 substrate | 0.863 | CYP2C9 inhibitor | 0.146 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.17 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.8 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.471 | CL | 7.0 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.766 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.814 |
| FDAMDD | 0.444 | Skin Sensitization | 0.953 |
| Carcinogenicity | 0.048 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.331 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.469 | IGC50 | 2.513 |
| LC50FM | 0.133 | LC50DM | -2.803 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.476 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.363 | NR-Aromatase | 0.029 |
| NR-ER | 0.396 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.13 | SR-ARE | 0.683 |
| SR-ATAD5 | 0.311 | SR-HSE | 0.223 |
| SR-MMP | 0.01 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.