Compound information
- Natural Products
- ZC1630202
- Molecular Formula
- C14H12O2
- Molecular Weight
- 212.083729624 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(2-hydroxy-1-naphthyl)-2-methyl-prop-2-enal
- InChI
- InChI=1S/C14H12O2/c1-10(9-15)8-13-12-5-3-2-4-11(12)6-7-14(13)16/h2-9,16H,1H3/b10-8+
- InChI Key
- HYIFQNORTQKYSO-CSKARUKUSA-N
- SMILES
- C/C(C=O)=C\c1c(O)ccc2ccccc12
- Source
- ZINC000040545533
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 3.549 |
| LogS | -3.799 | LogD | 2.969 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.08 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.957 | Caco-2 | -4.779 |
| MDCK | -4.676 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 87.276 |
| VD | 0.69 | Fu | 1.776 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.673 |
| CYP2A6 substrate | 0.783 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.488 | CYP2C19 substrate | 0.739 |
| CYP2C8 substrate | 0.72 | CYP2C9 inhibitor | 0.762 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.404 |
| CYP2D6 substrate | 0.454 | CYP2E1 substrate | 0.744 |
| CYP3A4 inhibitor | 0.174 | CYP3A4 substrate | 0.886 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.719 | CL | 12.082 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.922 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.394 | Skin Sensitization | 0.938 |
| Carcinogenicity | 0.637 | Eye Corrosion | 0.388 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.951 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.301 | IGC50 | 4.349 |
| LC50FM | 5.255 | LC50DM | 5.311 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.719 |
| NR-AhR | 0.917 | NR-Aromatase | 0.084 |
| NR-ER | 0.761 | NR-ER-LBD | 0.716 |
| NR-PPAR-gamma | 0.946 | SR-ARE | 0.941 |
| SR-ATAD5 | 0.823 | SR-HSE | 0.921 |
| SR-MMP | 0.949 | SR-p53 | 0.866 |
Similar covalent drugs
No similar covalent drugs found for this compound.