Compound information
- Natural Products
- ZC1073996
- Molecular Formula
- C13H11NO2
- Molecular Weight
- 213.078978592 g/mol
- Structure
-
- IUPAC Name
- N-(3-hydroxy-2-naphthyl)prop-2-enamide
- InChI
- InChI=1S/C13H11NO2/c1-2-13(16)14-11-7-9-5-3-4-6-10(9)8-12(11)15/h2-8,15H,1H2,(H,14,16)
- InChI Key
- DEGIABBSIWTCOA-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc2ccccc2cc1O
- Source
- ZINC001772718314
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 49.33 Å2 | LogP | 2.921 |
| LogS | -3.635 | LogD | 2.924 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.808 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.675 | Caco-2 | -4.699 |
| MDCK | -4.801 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.54 | PPB | 92.721 |
| VD | 0.375 | Fu | 1.579 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.747 |
| CYP2A6 substrate | 0.787 | CYP2B6 substrate | 0.645 |
| CYP2C19 inhibitor | 0.359 | CYP2C19 substrate | 0.662 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.079 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.248 |
| CYP2D6 substrate | 0.355 | CYP2E1 substrate | 0.871 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.716 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.823 | CL | 10.824 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.171 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.203 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.425 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.413 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.725 | IGC50 | 3.811 |
| LC50FM | 4.923 | LC50DM | 4.487 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.184 | NR-AR-LBD | 0.541 |
| NR-AhR | 0.96 | NR-Aromatase | 0.118 |
| NR-ER | 0.682 | NR-ER-LBD | 0.607 |
| NR-PPAR-gamma | 0.914 | SR-ARE | 0.95 |
| SR-ATAD5 | 0.788 | SR-HSE | 0.804 |
| SR-MMP | 0.941 | SR-p53 | 0.858 |
Similar covalent drugs
No similar covalent drugs found for this compound.