Compound information
- Natural Products
- ZC1064412
- Molecular Formula
- C13H11NO
- Molecular Weight
- 197.084063972 g/mol
- Structure
-
- IUPAC Name
- N-(1-naphthyl)prop-2-enamide
- InChI
- InChI=1S/C13H11NO/c1-2-13(15)14-12-9-5-7-10-6-3-4-8-11(10)12/h2-9H,1H2,(H,14,15)
- InChI Key
- MQDUBLLPBLXPNJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc2ccccc12
- Source
- ZINC000002508000
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.988 |
| LogS | -3.905 | LogD | 2.909 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.152 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.704 | Caco-2 | -4.463 |
| MDCK | -4.597 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.913 | PPB | 81.384 |
| VD | 0.453 | Fu | 1.43 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.817 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.562 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.089 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.15 |
| CYP2D6 substrate | 0.606 | CYP2E1 substrate | 0.96 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.92 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.438 | CL | 7.484 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.845 |
| Mutagenicity | 0.127 | Rat Oral Acute Toxicity | 0.041 |
| FDAMDD | 0.241 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.431 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.955 | Respiratory Toxicity | 0.285 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.318 | IGC50 | 3.834 |
| LC50FM | 4.915 | LC50DM | 4.392 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.399 |
| NR-AhR | 0.93 | NR-Aromatase | 0.089 |
| NR-ER | 0.621 | NR-ER-LBD | 0.524 |
| NR-PPAR-gamma | 0.9 | SR-ARE | 0.916 |
| SR-ATAD5 | 0.726 | SR-HSE | 0.458 |
| SR-MMP | 0.626 | SR-p53 | 0.836 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.