Compound information
- Natural Products
- ZC1168625
- Molecular Formula
- C19H20N4O
- Molecular Weight
- 320.16371126 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-cyanophenyl)methyl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H20N4O/c20-14-16-6-8-17(9-7-16)15-22-10-12-23(13-11-22)19(24)21-18-4-2-1-3-5-18/h1-9H,10-13,15H2,(H,21,24)
- InChI Key
- BBRXYKZFVXVMBK-UHFFFAOYSA-N
- SMILES
- N#Cc1ccc(CN2CCN(C(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000018175764
Warheads
- Urea carbonyl
-
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 | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 59.37 Å2 | LogP | 2.396 |
| LogS | -3.447 | LogD | 2.905 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.417 | Pgp substrate | 0.823 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.899 | Caco-2 | -4.784 |
| MDCK | -5.313 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.617 | PPB | 82.68 |
| VD | 0.914 | Fu | 1.068 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.711 |
| CYP2A6 substrate | 0.747 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.629 | CYP2C19 substrate | 0.75 |
| CYP2C8 substrate | 0.808 | CYP2C9 inhibitor | 0.561 |
| CYP2C9 substrate | 0.606 | CYP2D6 inhibitor | 0.093 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.858 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.695 | CL | 10.9 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.987 | Hepatotoxicity | 0.885 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.686 |
| FDAMDD | 0.555 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.042 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.319 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.083 | IGC50 | 3.582 |
| LC50FM | 2.93 | LC50DM | -3.681 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.498 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.102 | NR-Aromatase | 0.027 |
| NR-ER | 0.312 | NR-ER-LBD | 0.352 |
| NR-PPAR-gamma | 0.2 | SR-ARE | 0.703 |
| SR-ATAD5 | 0.388 | SR-HSE | 0.102 |
| SR-MMP | 0.025 | SR-p53 | 0.09 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.