Compound information
- Natural Products
- ZC1143187
- Molecular Formula
- C17H23N3O2
- Molecular Weight
- 301.179026976 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[(4-cyanophenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)13-15-6-4-14(12-18)5-7-15/h4-7H,8-11,13H2,1-3H3
- InChI Key
- ZAECAOSXCPXBPI-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
- Source
- ZINC000016082605
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 56.57 Å2 | LogP | 2.62 |
| LogS | -2.882 | LogD | 3.323 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.931 | Pgp substrate | 0.02 |
| HIA | 0.963 | F20 % | 0.987 |
| F30 % | 0.954 | Caco-2 | -4.53 |
| MDCK | -4.864 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 75.945 |
| VD | 2.237 | Fu | 0.496 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.52 |
| CYP2A6 substrate | 0.854 | CYP2B6 substrate | 0.802 |
| CYP2C19 inhibitor | 0.591 | CYP2C19 substrate | 0.815 |
| CYP2C8 substrate | 0.66 | CYP2C9 inhibitor | 0.288 |
| CYP2C9 substrate | 0.739 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.795 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.464 | CL | 8.129 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.999 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.126 | Rat Oral Acute Toxicity | 0.347 |
| FDAMDD | 0.586 | Skin Sensitization | 0.645 |
| Carcinogenicity | 0.091 | Eye Corrosion | 0.014 |
| Eye Irritation | 0.111 | Respiratory Toxicity | 0.663 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.154 | IGC50 | 3.162 |
| LC50FM | 3.275 | LC50DM | 0.553 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.446 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.008 | NR-Aromatase | 0.034 |
| NR-ER | 0.233 | NR-ER-LBD | 0.425 |
| NR-PPAR-gamma | 0.122 | SR-ARE | 0.315 |
| SR-ATAD5 | 0.343 | SR-HSE | 0.09 |
| SR-MMP | 0.007 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.