Compound information
- Natural Products
- ZC917012
- Molecular Formula
- C18H23N3O4
- Molecular Weight
- 345.168856216 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[2-(4-cyanophenoxy)acetyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)21-10-8-20(9-11-21)16(22)13-24-15-6-4-14(12-19)5-7-15/h4-7H,8-11,13H2,1-3H3
- InChI Key
- YDMXRFFUJJMUPI-UHFFFAOYSA-N
- SMILES
- CC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(C#N)cc2)CC1
- Source
- ZINC000010843863
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 82.87 Å2 | LogP | 1.779 |
| LogS | -2.771 | LogD | 2.678 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.748 | Pgp substrate | 0.294 |
| HIA | 0.961 | F20 % | 0.966 |
| F30 % | 0.729 | Caco-2 | -4.614 |
| MDCK | -5.195 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.188 | PPB | 73.821 |
| VD | 1.3 | Fu | 0.529 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.156 | CYP1A2 substrate | 0.453 |
| CYP2A6 substrate | 0.587 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.428 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.635 | CYP2C9 inhibitor | 0.22 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.712 | CYP2E1 substrate | 0.541 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.895 | CL | 7.178 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.722 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.337 | Rat Oral Acute Toxicity | 0.596 |
| FDAMDD | 0.65 | Skin Sensitization | 0.117 |
| Carcinogenicity | 0.157 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.018 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.101 | IGC50 | 2.516 |
| LC50FM | 2.008 | LC50DM | 1.685 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.503 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.015 | NR-Aromatase | 0.05 |
| NR-ER | 0.3 | NR-ER-LBD | 0.457 |
| NR-PPAR-gamma | 0.126 | SR-ARE | 0.289 |
| SR-ATAD5 | 0.344 | SR-HSE | 0.138 |
| SR-MMP | 0.008 | SR-p53 | 0.047 |
Similar covalent drugs
No similar covalent drugs found for this compound.