Compound information
- Natural Products
- ZC342239
- Molecular Formula
- C17H22N4O2
- Molecular Weight
- 314.174275944 g/mol
- Structure
-
- IUPAC Name
- 3-[[4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]benzonitrile
- InChI
- InChI=1S/C17H22N4O2/c18-13-15-2-1-3-16(12-15)14-19-4-6-20(7-5-19)17(22)21-8-10-23-11-9-21/h1-3,12H,4-11,14H2
- InChI Key
- RSHGUQPIBUWPJT-UHFFFAOYSA-N
- SMILES
- N#Cc1cccc(CN2CCN(C(=O)N3CCOCC3)CC2)c1
- Source
- ZINC000024251606
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 59.81 Å2 | LogP | 0.799 |
| LogS | -2.327 | LogD | 0.944 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.227 |
| HIA | 0.964 | F20 % | 0.266 |
| F30 % | 0.009 | Caco-2 | -4.453 |
| MDCK | -4.975 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 73.126 |
| VD | 0.836 | Fu | 0.282 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.576 |
| CYP2A6 substrate | 0.683 | CYP2B6 substrate | 0.629 |
| CYP2C19 inhibitor | 0.214 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.607 | CYP2C9 inhibitor | 0.178 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.57 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.638 | CL | 5.611 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.087 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.894 |
| FDAMDD | 0.707 | Skin Sensitization | 0.847 |
| Carcinogenicity | 0.494 | Eye Corrosion | 0.127 |
| Eye Irritation | 0.208 | Respiratory Toxicity | 0.196 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.034 | IGC50 | 1.999 |
| LC50FM | -2.158 | LC50DM | -5.996 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.524 | NR-AR-LBD | 0.285 |
| NR-AhR | 0.008 | NR-Aromatase | 0.02 |
| NR-ER | 0.303 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.11 | SR-ARE | 0.381 |
| SR-ATAD5 | 0.278 | SR-HSE | 0.118 |
| SR-MMP | 0.009 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.