Compound information
- Natural Products
- ZC1150962
- Molecular Formula
- C17H22N2O2
- Molecular Weight
- 286.168127944 g/mol
- Structure
-
- IUPAC Name
- N-cyclohexyl-4-[(prop-2-enoylamino)methyl]benzamide
- InChI
- InChI=1S/C17H22N2O2/c1-2-16(20)18-12-13-8-10-14(11-9-13)17(21)19-15-6-4-3-5-7-15/h2,8-11,15H,1,3-7,12H2,(H,18,20)(H,19,21)
- InChI Key
- XLKRZFUOZAFCQB-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)NC2CCCCC2)cc1
- Source
- ZINC000299076325
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 2.642 |
| LogS | -3.691 | LogD | 2.603 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.997 |
| HIA | 0.968 | F20 % | 0.987 |
| F30 % | 0.279 | Caco-2 | -4.89 |
| MDCK | -4.852 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.927 | PPB | 75.379 |
| VD | 0.905 | Fu | 1.153 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.677 | CYP1A2 substrate | 0.448 |
| CYP2A6 substrate | 0.455 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.608 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.11 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.397 | CYP2E1 substrate | 0.2 |
| CYP3A4 inhibitor | 0.357 | CYP3A4 substrate | 0.217 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.377 | CL | 4.01 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.223 | Hepatotoxicity | 0.473 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.404 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.135 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.819 | Respiratory Toxicity | 0.004 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.106 | IGC50 | 4.281 |
| LC50FM | 4.35 | LC50DM | 4.077 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.007 | NR-Aromatase | 0.051 |
| NR-ER | 0.321 | NR-ER-LBD | 0.43 |
| NR-PPAR-gamma | 0.798 | SR-ARE | 0.701 |
| SR-ATAD5 | 0.626 | SR-HSE | 0.403 |
| SR-MMP | 0.071 | SR-p53 | 0.291 |
Similar covalent drugs
No similar covalent drugs found for this compound.