Compound information
- Natural Products
- ZC1336265
- Molecular Formula
- C15H14O2
- Molecular Weight
- 226.099379688 g/mol
- Structure
-
- IUPAC Name
- 2-(cyclopropylmethoxy)naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C15H14O2/c16-9-14-13-4-2-1-3-12(13)7-8-15(14)17-10-11-5-6-11/h1-4,7-9,11H,5-6,10H2
- InChI Key
- FRBFICDPLKXNOM-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OCC2CC2)ccc2ccccc12
- Source
- ZINC000036765386
Warheads
- Cyclopropane
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| 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 | 3.9 |
| LogS | -4.572 | LogD | 3.461 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.038 |
| HIA | 0.959 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -4.526 |
| MDCK | -4.667 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.854 | PPB | 83.979 |
| VD | 1.763 | Fu | 1.711 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.637 |
| CYP2A6 substrate | 0.648 | CYP2B6 substrate | 0.718 |
| CYP2C19 inhibitor | 0.87 | CYP2C19 substrate | 0.694 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.739 |
| CYP2C9 substrate | 0.792 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.958 | CYP2E1 substrate | 0.673 |
| CYP3A4 inhibitor | 0.119 | CYP3A4 substrate | 0.889 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.305 | CL | 7.985 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.64 | Hepatotoxicity | 0.872 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.207 | Skin Sensitization | 0.966 |
| Carcinogenicity | 0.691 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.942 | Respiratory Toxicity | 0.823 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.657 | IGC50 | 4.335 |
| LC50FM | 5.494 | LC50DM | 5.369 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.44 | NR-AR-LBD | 0.635 |
| NR-AhR | 0.811 | NR-Aromatase | 0.099 |
| NR-ER | 0.702 | NR-ER-LBD | 0.596 |
| NR-PPAR-gamma | 0.885 | SR-ARE | 0.545 |
| SR-ATAD5 | 0.749 | SR-HSE | 0.723 |
| SR-MMP | 0.764 | SR-p53 | 0.873 |
Similar covalent drugs
No similar covalent drugs found for this compound.