Compound information
- Natural Products
- ZC1429075
- Molecular Formula
- C20H25N3O3
- Molecular Weight
- 355.18959166 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[[4-(3-pyridylmethoxy)phenyl]methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C20H25N3O3/c1-2-25-20(24)23-12-10-22(11-13-23)15-17-5-7-19(8-6-17)26-16-18-4-3-9-21-14-18/h3-9,14H,2,10-13,15-16H2,1H3
- InChI Key
- YJBKWHBESNGDFA-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(Cc2ccc(OCc3cccnc3)cc2)CC1
- Source
- ZINC000048324149
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 54.9 Å2 | LogP | 2.599 |
| LogS | -3.109 | LogD | 3.068 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.055 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.81 | Caco-2 | -4.663 |
| MDCK | -4.672 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.186 | PPB | 72.705 |
| VD | 2.095 | Fu | 0.399 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.51 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.767 | CYP2B6 substrate | 0.814 |
| CYP2C19 inhibitor | 0.854 | CYP2C19 substrate | 0.831 |
| CYP2C8 substrate | 0.815 | CYP2C9 inhibitor | 0.929 |
| CYP2C9 substrate | 0.941 | CYP2D6 inhibitor | 0.772 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.483 |
| CYP3A4 inhibitor | 0.497 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.536 | CL | 9.119 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.817 | Hepatotoxicity | 0.396 |
| Mutagenicity | 0.181 | Rat Oral Acute Toxicity | 0.827 |
| FDAMDD | 0.284 | Skin Sensitization | 0.372 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.737 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.037 | IGC50 | 3.455 |
| LC50FM | 3.438 | LC50DM | -1.185 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.468 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.474 | NR-Aromatase | 0.023 |
| NR-ER | 0.362 | NR-ER-LBD | 0.343 |
| NR-PPAR-gamma | 0.128 | SR-ARE | 0.801 |
| SR-ATAD5 | 0.316 | SR-HSE | 0.38 |
| SR-MMP | 0.012 | SR-p53 | 0.048 |
Similar covalent drugs
No similar covalent drugs found for this compound.