Compound information
- Natural Products
- ZC2036461
- Molecular Formula
- C15H16O2
- Molecular Weight
- 228.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-methoxy-6-propyl-naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C15H16O2/c1-3-4-11-5-7-13-12(9-11)6-8-15(17-2)14(13)10-16/h5-10H,3-4H2,1-2H3
- InChI Key
- VSWJBZDWWTUWGQ-UHFFFAOYSA-N
- SMILES
- CCCc1ccc2c(C=O)c(OC)ccc2c1
- Source
- ZINC000054965325
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 4.299 |
| LogS | -5.013 | LogD | 3.786 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.149 | Pgp substrate | 0.298 |
| HIA | 0.961 | F20 % | 0.985 |
| F30 % | 0.906 | Caco-2 | -4.488 |
| MDCK | -4.703 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.419 | PPB | 97.593 |
| VD | 1.928 | Fu | 1.578 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.858 |
| CYP2A6 substrate | 0.899 | CYP2B6 substrate | 0.83 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.806 | CYP2C9 inhibitor | 0.504 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.969 |
| CYP3A4 inhibitor | 0.341 | CYP3A4 substrate | 0.545 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.453 | CL | 8.109 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.938 | Hepatotoxicity | 0.631 |
| Mutagenicity | 0.155 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.284 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.349 | Eye Corrosion | 0.122 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.932 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.49 | IGC50 | 4.548 |
| LC50FM | 5.714 | LC50DM | 5.493 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.315 | NR-AR-LBD | 0.764 |
| NR-AhR | 0.8 | NR-Aromatase | 0.129 |
| NR-ER | 0.703 | NR-ER-LBD | 0.517 |
| NR-PPAR-gamma | 0.902 | SR-ARE | 0.303 |
| SR-ATAD5 | 0.79 | SR-HSE | 0.699 |
| SR-MMP | 0.724 | SR-p53 | 0.883 |
Similar covalent drugs
No similar covalent drugs found for this compound.