Compound information
- Natural Products
- ZC1332300
- Molecular Formula
- C15H20N2O
- Molecular Weight
- 244.15756326 g/mol
- Structure
-
- IUPAC Name
- N-[4-(azepan-1-yl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C15H20N2O/c1-2-15(18)16-13-7-9-14(10-8-13)17-11-5-3-4-6-12-17/h2,7-10H,1,3-6,11-12H2,(H,16,18)
- InChI Key
- ZZZNIJWGMMPJAE-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(N2CCCCCC2)cc1
- Source
- ZINC000036334736
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 | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 3.8 |
| LogS | -4.55 | LogD | 3.053 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.839 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.488 | Caco-2 | -4.656 |
| MDCK | -4.945 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.412 | PPB | 80.15 |
| VD | 0.917 | Fu | 0.966 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.691 | CYP1A2 substrate | 0.561 |
| CYP2A6 substrate | 0.745 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.669 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.152 |
| CYP2C9 substrate | 0.031 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.867 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.604 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.561 | CL | 6.86 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.888 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.766 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.329 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.144 | Eye Corrosion | 0.776 |
| Eye Irritation | 0.897 | Respiratory Toxicity | 0.439 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.401 | IGC50 | 4.789 |
| LC50FM | 5.589 | LC50DM | 5.296 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.578 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.546 | NR-Aromatase | 0.127 |
| NR-ER | 0.776 | NR-ER-LBD | 0.571 |
| NR-PPAR-gamma | 0.857 | SR-ARE | 0.935 |
| SR-ATAD5 | 0.822 | SR-HSE | 0.58 |
| SR-MMP | 0.853 | SR-p53 | 0.832 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.