Compound information
- Natural Products
- ZC403227
- Molecular Formula
- C15H20N2O
- Molecular Weight
- 244.15756326 g/mol
- Structure
-
- IUPAC Name
- 1-(4-benzyl-1,4-diazepan-1-yl)prop-2-en-1-one
- InChI
- InChI=1S/C15H20N2O/c1-2-15(18)17-10-6-9-16(11-12-17)13-14-7-4-3-5-8-14/h2-5,7-8H,1,6,9-13H2
- InChI Key
- QKEZKRZRLVKTMU-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCCN(Cc2ccccc2)CC1
- Source
- ZINC000307656423
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 23.55 Å2 | LogP | 1.747 |
| LogS | -2.086 | LogD | 1.81 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.033 |
| HIA | 0.966 | F20 % | 0.764 |
| F30 % | 0.17 | Caco-2 | -4.634 |
| MDCK | -4.663 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | 72.626 |
| VD | 2.13 | Fu | 0.431 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.698 |
| CYP2A6 substrate | 0.926 | CYP2B6 substrate | 0.828 |
| CYP2C19 inhibitor | 0.581 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.635 | CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 0.208 | CYP2D6 inhibitor | 0.572 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.585 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.858 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.529 | CL | 8.087 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.8 | Hepatotoxicity | 0.907 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.708 |
| FDAMDD | 0.425 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.955 |
| Eye Irritation | 0.924 | Respiratory Toxicity | 0.656 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.501 | IGC50 | 2.977 |
| LC50FM | 3.555 | LC50DM | 3.259 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.218 | NR-AR-LBD | 0.491 |
| NR-AhR | 0.006 | NR-Aromatase | 0.016 |
| NR-ER | 0.267 | NR-ER-LBD | 0.375 |
| NR-PPAR-gamma | 0.237 | SR-ARE | 0.908 |
| SR-ATAD5 | 0.544 | SR-HSE | 0.247 |
| SR-MMP | 0.011 | SR-p53 | 0.056 |
Similar covalent drugs
No similar covalent drugs found for this compound.