Compound information
- Natural Products
- ZC170052
- Molecular Formula
- C11H10N2O
- Molecular Weight
- 186.07931294 g/mol
- Structure
-
- IUPAC Name
- N-[(4-cyanophenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C11H10N2O/c1-2-11(14)13-8-10-5-3-9(7-12)4-6-10/h2-6H,1,8H2,(H,13,14)
- InChI Key
- BQRGWZCHRDEFGH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C#N)cc1
- Source
- ZINC000037748332
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.89 Å2 | LogP | 1.197 |
| LogS | -2.725 | LogD | 1.259 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.93 |
| HIA | 0.957 | F20 % | 0.993 |
| F30 % | 0.15 | Caco-2 | -4.536 |
| MDCK | -4.775 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.84 | PPB | 78.025 |
| VD | 0.304 | Fu | 0.746 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.586 | CYP1A2 substrate | 0.6 |
| CYP2A6 substrate | 0.551 | CYP2B6 substrate | 0.549 |
| CYP2C19 inhibitor | 0.137 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.04 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.614 | CYP2E1 substrate | 0.715 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.355 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.598 | CL | 7.505 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.206 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.662 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.057 | Eye Corrosion | 0.773 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.061 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.426 | IGC50 | 2.978 |
| LC50FM | 3.531 | LC50DM | 4.231 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.18 | NR-AR-LBD | 0.278 |
| NR-AhR | 0.005 | NR-Aromatase | 0.037 |
| NR-ER | 0.213 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.607 | SR-ARE | 0.31 |
| SR-ATAD5 | 0.544 | SR-HSE | 0.102 |
| SR-MMP | 0.013 | SR-p53 | 0.226 |
Similar covalent drugs
No similar covalent drugs found for this compound.