Compound information
- Natural Products
- ZC2122110
- Molecular Formula
- C20H24N2O2
- Molecular Weight
- 324.183778008 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C20H24N2O2/c1-2-24-20(23)22-14-12-21(13-15-22)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3
- InChI Key
- NLUVMWUIPNPANU-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
- Source
- ZINC000019632983
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 4.077 |
| LogS | -4.152 | LogD | 4.251 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.122 | Pgp substrate | 0.901 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.9 | Caco-2 | -4.399 |
| MDCK | -4.582 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.345 | PPB | 94.45 |
| VD | 2.57 | Fu | 1.099 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.168 | CYP1A2 substrate | 0.746 |
| CYP2A6 substrate | 0.794 | CYP2B6 substrate | 0.803 |
| CYP2C19 inhibitor | 0.758 | CYP2C19 substrate | 0.799 |
| CYP2C8 substrate | 0.705 | CYP2C9 inhibitor | 0.899 |
| CYP2C9 substrate | 0.938 | CYP2D6 inhibitor | 0.433 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.731 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.157 | CL | 7.952 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.98 | Hepatotoxicity | 0.16 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.674 |
| FDAMDD | 0.257 | Skin Sensitization | 0.411 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.366 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.058 | IGC50 | 4.639 |
| LC50FM | 4.067 | LC50DM | -1.333 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.603 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.422 | NR-Aromatase | 0.02 |
| NR-ER | 0.382 | NR-ER-LBD | 0.458 |
| NR-PPAR-gamma | 0.165 | SR-ARE | 0.833 |
| SR-ATAD5 | 0.386 | SR-HSE | 0.191 |
| SR-MMP | 0.009 | SR-p53 | 0.058 |
Similar covalent drugs
No similar covalent drugs found for this compound.