Compound information
- Natural Products
- ZC1166974
- Molecular Formula
- C19H19N3O2
- Molecular Weight
- 321.147726848 g/mol
- Structure
-
- IUPAC Name
- phenyl 4-[(4-cyanophenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H19N3O2/c20-14-16-6-8-17(9-7-16)15-21-10-12-22(13-11-21)19(23)24-18-4-2-1-3-5-18/h1-9H,10-13,15H2
- InChI Key
- DELWYJVIHXIFJR-UHFFFAOYSA-N
- SMILES
- N#Cc1ccc(CN2CCN(C(=O)Oc3ccccc3)CC2)cc1
- Source
- ZINC000032986521
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 56.57 Å2 | LogP | 2.892 |
| LogS | -3.511 | LogD | 3.064 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.143 | Pgp substrate | 0.025 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.909 | Caco-2 | -4.485 |
| MDCK | -4.889 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.819 | PPB | 81.27 |
| VD | 1.437 | Fu | 0.953 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.704 |
| CYP2A6 substrate | 0.703 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.656 | CYP2C19 substrate | 0.709 |
| CYP2C8 substrate | 0.702 | CYP2C9 inhibitor | 0.83 |
| CYP2C9 substrate | 0.097 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.843 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.905 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.788 | CL | 10.076 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.659 | Hepatotoxicity | 0.838 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.623 |
| FDAMDD | 0.789 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.585 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.702 | IGC50 | 4.07 |
| LC50FM | 3.958 | LC50DM | -1.307 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.499 | NR-AR-LBD | 0.227 |
| NR-AhR | 0.009 | NR-Aromatase | 0.026 |
| NR-ER | 0.288 | NR-ER-LBD | 0.388 |
| NR-PPAR-gamma | 0.155 | SR-ARE | 0.42 |
| SR-ATAD5 | 0.338 | SR-HSE | 0.181 |
| SR-MMP | 0.012 | SR-p53 | 0.073 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.