Compound information
- Natural Products
- ZC1162607
- Molecular Formula
- C16H24N2O2
- Molecular Weight
- 276.183778008 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-benzylpiperazine-1-carboxylate
- InChI
- InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
- InChI Key
- GVHSMUYEAWMYLM-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019721759
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 32.78 Å2 | LogP | 2.94 |
| LogS | -2.547 | LogD | 3.621 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.721 | Pgp substrate | 0.015 |
| HIA | 0.961 | F20 % | 0.855 |
| F30 % | 0.957 | Caco-2 | -4.512 |
| MDCK | -4.535 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 74.288 |
| VD | 2.132 | Fu | 0.502 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.508 |
| CYP2A6 substrate | 0.918 | CYP2B6 substrate | 0.869 |
| CYP2C19 inhibitor | 0.688 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.614 | CYP2C9 inhibitor | 0.146 |
| CYP2C9 substrate | 0.685 | CYP2D6 inhibitor | 0.643 |
| CYP2D6 substrate | 0.969 | CYP2E1 substrate | 0.813 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.415 | CL | 7.477 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.99 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.58 |
| FDAMDD | 0.052 | Skin Sensitization | 0.587 |
| Carcinogenicity | 0.21 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.052 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.472 | IGC50 | 3.303 |
| LC50FM | 3.186 | LC50DM | 2.057 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.425 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.015 | NR-Aromatase | 0.02 |
| NR-ER | 0.234 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.11 | SR-ARE | 0.718 |
| SR-ATAD5 | 0.325 | SR-HSE | 0.113 |
| SR-MMP | 0.007 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.