Compound information
- Natural Products
- ZC2252232
- Molecular Formula
- C21H26N2O3
- Molecular Weight
- 354.194342692 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(4-benzyloxyphenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C21H26N2O3/c1-2-25-21(24)23-14-12-22(13-15-23)16-18-8-10-20(11-9-18)26-17-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3
- InChI Key
- SXUVGDVKTKVIGG-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1
- Source
- ZINC000020146320
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 | 3.7 |
| LogS | -4.099 | LogD | 3.962 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.096 | Pgp substrate | 0.016 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.815 | Caco-2 | -4.556 |
| MDCK | -4.676 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.144 | PPB | 93.24 |
| VD | 3.172 | Fu | 1.208 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.118 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.78 | CYP2B6 substrate | 0.799 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.817 | CYP2C9 inhibitor | 0.865 |
| CYP2C9 substrate | 0.981 | CYP2D6 inhibitor | 0.913 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.492 |
| CYP3A4 inhibitor | 0.125 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.282 | CL | 8.092 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.989 | Hepatotoxicity | 0.199 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.534 |
| FDAMDD | 0.202 | Skin Sensitization | 0.551 |
| Carcinogenicity | 0.092 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.767 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.957 | IGC50 | 4.204 |
| LC50FM | 3.989 | LC50DM | 0.514 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.499 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.283 | NR-Aromatase | 0.022 |
| NR-ER | 0.363 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.126 | SR-ARE | 0.82 |
| SR-ATAD5 | 0.328 | SR-HSE | 0.29 |
| SR-MMP | 0.014 | SR-p53 | 0.051 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.