Compound information
- Natural Products
- ZC332446
- Molecular Formula
- C17H22N4O
- Molecular Weight
- 298.179361324 g/mol
- Structure
-
- IUPAC Name
- 3-[[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
- InChI
- InChI=1S/C17H22N4O/c18-13-15-4-3-5-16(12-15)14-19-8-10-21(11-9-19)17(22)20-6-1-2-7-20/h3-5,12H,1-2,6-11,14H2
- InChI Key
- UPTFDQGTCRCMJQ-UHFFFAOYSA-N
- SMILES
- N#Cc1cccc(CN2CCN(C(=O)N3CCCC3)CC2)c1
- Source
- ZINC000013011134
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 50.58 Å2 | LogP | 1.739 |
| LogS | -2.669 | LogD | 1.494 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.151 |
| HIA | 0.962 | F20 % | 0.302 |
| F30 % | 0.011 | Caco-2 | -4.445 |
| MDCK | -4.949 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 78.584 |
| VD | 0.83 | Fu | 0.391 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.647 |
| CYP2A6 substrate | 0.751 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.455 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.634 | CYP2C9 inhibitor | 0.16 |
| CYP2C9 substrate | 0.027 | CYP2D6 inhibitor | 0.151 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.621 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.748 | CL | 5.604 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.39 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.83 |
| FDAMDD | 0.786 | Skin Sensitization | 0.912 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.061 |
| Eye Irritation | 0.28 | Respiratory Toxicity | 0.484 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.162 | IGC50 | 2.526 |
| LC50FM | -0.649 | LC50DM | -4.233 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.512 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.008 | NR-Aromatase | 0.031 |
| NR-ER | 0.303 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.126 | SR-ARE | 0.254 |
| SR-ATAD5 | 0.279 | SR-HSE | 0.141 |
| SR-MMP | 0.009 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.