Compound information
- Natural Products
- ZC641624
- Molecular Formula
- C15H18N2O2
- Molecular Weight
- 258.136827816 g/mol
- Structure
-
- IUPAC Name
- N-(cyclopropylmethyl)-4-[(prop-2-enoylamino)methyl]benzamide
- InChI
- InChI=1S/C15H18N2O2/c1-2-14(18)16-9-12-5-7-13(8-6-12)15(19)17-10-11-3-4-11/h2,5-8,11H,1,3-4,9-10H2,(H,16,18)(H,17,19)
- InChI Key
- AVPPGBRGVZOCSC-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)NCC2CC2)cc1
- Source
- ZINC000048966874
Warheads
- Acrylamide
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | 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 | 1.709 |
| LogS | -3.725 | LogD | 1.663 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.979 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.115 | Caco-2 | -5.439 |
| MDCK | -5.179 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.96 | PPB | 73.557 |
| VD | 1.016 | Fu | 0.779 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.622 | CYP1A2 substrate | 0.602 |
| CYP2A6 substrate | 0.502 | CYP2B6 substrate | 0.585 |
| CYP2C19 inhibitor | 0.248 | CYP2C19 substrate | 0.635 |
| CYP2C8 substrate | 0.662 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.589 | CYP2E1 substrate | 0.292 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 0.54 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.637 | CL | 5.719 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.378 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.355 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.276 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.916 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.031 | IGC50 | 3.73 |
| LC50FM | 3.123 | LC50DM | 3.338 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.078 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.003 | NR-Aromatase | 0.037 |
| NR-ER | 0.303 | NR-ER-LBD | 0.367 |
| NR-PPAR-gamma | 0.578 | SR-ARE | 0.7 |
| SR-ATAD5 | 0.578 | SR-HSE | 0.2 |
| SR-MMP | 0.029 | SR-p53 | 0.048 |
Similar covalent drugs
No similar covalent drugs found for this compound.