Compound information
- Natural Products
- ZC814421
- Molecular Formula
- C16H25N3O
- Molecular Weight
- 275.19976242 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-tert-butyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C16H25N3O/c1-16(2,3)17-15(20)19-11-9-18(10-12-19)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,17,20)
- InChI Key
- KQZKAQYGUWTKMA-UHFFFAOYSA-N
- SMILES
- CC(C)(C)NC(=O)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000027790810
Warheads
- Urea carbonyl
-
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 | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 2.126 |
| LogS | -2.397 | LogD | 2.876 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.104 | Pgp substrate | 0.996 |
| HIA | 0.929 | F20 % | 0.986 |
| F30 % | 0.966 | Caco-2 | -4.747 |
| MDCK | -5.094 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 71.34 |
| VD | 1.526 | Fu | 0.496 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.592 |
| CYP2A6 substrate | 0.873 | CYP2B6 substrate | 0.823 |
| CYP2C19 inhibitor | 0.556 | CYP2C19 substrate | 0.711 |
| CYP2C8 substrate | 0.595 | CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 0.795 | CYP2D6 inhibitor | 0.662 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.622 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.465 | CL | 7.333 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.307 | Hepatotoxicity | 0.105 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.729 |
| FDAMDD | 0.482 | Skin Sensitization | 0.918 |
| Carcinogenicity | 0.099 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.98 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.055 | IGC50 | 3.035 |
| LC50FM | 2.744 | LC50DM | 0.663 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.206 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.008 | NR-Aromatase | 0.022 |
| NR-ER | 0.2 | NR-ER-LBD | 0.266 |
| NR-PPAR-gamma | 0.123 | SR-ARE | 0.569 |
| SR-ATAD5 | 0.306 | SR-HSE | 0.098 |
| SR-MMP | 0.01 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.