Compound information
- Natural Products
- ZC816696
- Molecular Formula
- C16H20N2O2
- Molecular Weight
- 272.15247788 g/mol
- Structure
-
- IUPAC Name
- N-(cyclobutylmethyl)-4-[(prop-2-enoylamino)methyl]benzamide
- InChI
- InChI=1S/C16H20N2O2/c1-2-15(19)17-10-13-6-8-14(9-7-13)16(20)18-11-12-4-3-5-12/h2,6-9,12H,1,3-5,10-11H2,(H,17,19)(H,18,20)
- InChI Key
- MMMRNBIUXNFYFT-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)NCC2CCC2)cc1
- Source
- ZINC000049277039
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 2.115 |
| LogS | -3.691 | LogD | 2.177 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.951 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.137 | Caco-2 | -5.241 |
| MDCK | -5.359 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.954 | PPB | 81.848 |
| VD | 0.928 | Fu | 1.101 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.729 | CYP1A2 substrate | 0.621 |
| CYP2A6 substrate | 0.564 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.425 | CYP2C19 substrate | 0.698 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.02 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.077 |
| CYP2D6 substrate | 0.651 | CYP2E1 substrate | 0.248 |
| CYP3A4 inhibitor | 0.068 | CYP3A4 substrate | 0.463 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.661 | CL | 5.721 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.476 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.4 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.301 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.92 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.008 | IGC50 | 4.027 |
| LC50FM | 3.832 | LC50DM | 3.625 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.079 | NR-AR-LBD | 0.224 |
| NR-AhR | 0.003 | NR-Aromatase | 0.036 |
| NR-ER | 0.326 | NR-ER-LBD | 0.369 |
| NR-PPAR-gamma | 0.61 | SR-ARE | 0.679 |
| SR-ATAD5 | 0.586 | SR-HSE | 0.229 |
| SR-MMP | 0.039 | SR-p53 | 0.057 |
Similar covalent drugs
No similar covalent drugs found for this compound.