Compound information
- Natural Products
- ZC263569
- Molecular Formula
- C14H18N4
- Molecular Weight
- 242.153146576 g/mol
- Structure
-
- IUPAC Name
- (E)-3-amino-3-(4-benzylpiperazin-1-yl)prop-2-enenitrile
- InChI
- InChI=1S/C14H18N4/c15-7-6-14(16)18-10-8-17(9-11-18)12-13-4-2-1-3-5-13/h1-6H,8-12,16H2/b14-6+
- InChI Key
- WDHNDFQDLGHKLA-MKMNVTDBSA-N
- SMILES
- N#C/C=C(\N)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000020365508
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 56.29 Å2 | LogP | 0.519 |
| LogS | -1.406 | LogD | 1.265 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.694 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.87 | Caco-2 | -4.609 |
| MDCK | -4.649 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.958 | PPB | 53.14 |
| VD | 0.866 | Fu | 0.217 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.772 |
| CYP2C19 inhibitor | 0.019 | CYP2C19 substrate | 0.801 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.98 | CYP2E1 substrate | 0.494 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.637 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.668 | CL | 5.81 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.417 | Hepatotoxicity | 0.949 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.052 |
| FDAMDD | 0.347 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.054 |
| Eye Irritation | 0.693 | Respiratory Toxicity | 0.615 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.076 | IGC50 | 2.132 |
| LC50FM | 2.487 | LC50DM | 2.58 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.411 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.01 | NR-Aromatase | 0.017 |
| NR-ER | 0.235 | NR-ER-LBD | 0.309 |
| NR-PPAR-gamma | 0.191 | SR-ARE | 0.124 |
| SR-ATAD5 | 0.402 | SR-HSE | 0.149 |
| SR-MMP | 0.005 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.