Compound information
- Natural Products
- ZC1064624
- Molecular Formula
- C12H10O
- Molecular Weight
- 170.07316494 g/mol
- Structure
-
- IUPAC Name
- 5-methylnaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C12H10O/c1-9-4-2-7-12-10(8-13)5-3-6-11(9)12/h2-8H,1H3
- InChI Key
- ZIEGRROGVACHKT-UHFFFAOYSA-N
- SMILES
- Cc1cccc2c(C=O)cccc12
- Source
- ZINC000034071280
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 1 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.314 |
| LogS | -3.514 | LogD | 2.951 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.606 |
| HIA | 0.961 | F20 % | 0.988 |
| F30 % | 0.955 | Caco-2 | -4.49 |
| MDCK | -4.49 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.936 | PPB | 78.452 |
| VD | 1.606 | Fu | 1.548 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.712 | CYP2C19 substrate | 0.75 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.549 |
| CYP2C9 substrate | 0.061 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.854 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.173 | CYP3A4 substrate | 0.773 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.455 | CL | 8.223 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.212 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.095 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.197 | Skin Sensitization | 0.798 |
| Carcinogenicity | 0.947 | Eye Corrosion | 0.97 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.899 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.188 | IGC50 | 3.834 |
| LC50FM | 4.966 | LC50DM | 5.384 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.543 |
| NR-AhR | 0.681 | NR-Aromatase | 0.036 |
| NR-ER | 0.598 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.867 | SR-ARE | 0.074 |
| SR-ATAD5 | 0.688 | SR-HSE | 0.329 |
| SR-MMP | 0.685 | SR-p53 | 0.809 |
Similar covalent drugs
No similar covalent drugs found for this compound.