Compound information
- Natural Products
- ZC2037847
- Molecular Formula
- C15H16O2
- Molecular Weight
- 228.115029752 g/mol
- Structure
-
- IUPAC Name
- 2-[(1R)-1-methylpropoxy]naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C15H16O2/c1-3-11(2)17-15-9-8-12-6-4-5-7-13(12)14(15)10-16/h4-11H,3H2,1-2H3/t11-/m1/s1
- InChI Key
- VWNAJPLWHIMNSH-LLVKDONJSA-N
- SMILES
- CC[C@@H](C)Oc1ccc2ccccc2c1C=O
- Source
- ZINC000005655306
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 | 4.094 |
| LogS | -4.775 | LogD | 3.851 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.384 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.949 | Caco-2 | -4.406 |
| MDCK | -4.493 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.882 | PPB | 71.164 |
| VD | 2.569 | Fu | 1.83 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.693 |
| CYP2A6 substrate | 0.778 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.915 | CYP2C19 substrate | 0.814 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.945 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.071 |
| CYP2D6 substrate | 0.824 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.162 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.448 | CL | 8.505 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.44 | Hepatotoxicity | 0.805 |
| Mutagenicity | 0.112 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.109 | Skin Sensitization | 0.903 |
| Carcinogenicity | 0.818 | Eye Corrosion | 0.251 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.372 | IGC50 | 4.298 |
| LC50FM | 5.695 | LC50DM | 5.483 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.502 |
| NR-AhR | 0.591 | NR-Aromatase | 0.23 |
| NR-ER | 0.611 | NR-ER-LBD | 0.573 |
| NR-PPAR-gamma | 0.845 | SR-ARE | 0.187 |
| SR-ATAD5 | 0.709 | SR-HSE | 0.467 |
| SR-MMP | 0.815 | SR-p53 | 0.846 |
Similar covalent drugs
No similar covalent drugs found for this compound.