Compound information
- Natural Products
- ZC2243726
- Molecular Formula
- C21H26N2O3
- Molecular Weight
- 354.194342692 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(3-benzyloxyphenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C21H26N2O3/c1-2-25-21(24)23-13-11-22(12-14-23)16-19-9-6-10-20(15-19)26-17-18-7-4-3-5-8-18/h3-10,15H,2,11-14,16-17H2,1H3
- InChI Key
- RCTXPTYJKYPRFY-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(Cc2cccc(OCc3ccccc3)c2)CC1
- Source
- ZINC000020145965
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 42.01 Å2 | LogP | 3.704 |
| LogS | -4.121 | LogD | 4.083 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.284 | Pgp substrate | 0.016 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.827 | Caco-2 | -4.555 |
| MDCK | -4.682 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.383 | PPB | 96.188 |
| VD | 2.71 | Fu | 1.201 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.791 |
| CYP2A6 substrate | 0.71 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.844 | CYP2C9 inhibitor | 0.848 |
| CYP2C9 substrate | 0.092 | CYP2D6 inhibitor | 0.972 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.653 |
| CYP3A4 inhibitor | 0.143 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.443 | CL | 7.766 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.993 | Hepatotoxicity | 0.3 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.595 |
| FDAMDD | 0.328 | Skin Sensitization | 0.598 |
| Carcinogenicity | 0.068 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.884 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.957 | IGC50 | 4.153 |
| LC50FM | 3.892 | LC50DM | 1.655 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.495 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.145 | NR-Aromatase | 0.021 |
| NR-ER | 0.321 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.122 | SR-ARE | 0.826 |
| SR-ATAD5 | 0.322 | SR-HSE | 0.262 |
| SR-MMP | 0.011 | SR-p53 | 0.046 |
Similar covalent drugs
No similar covalent drugs found for this compound.