Compound information
- Natural Products
- NACP102539
- Molecular Formula
- C11H8O
- Molecular Weight
- 156.057514876 g/mol
- Structure
-
- IUPAC Name
- naphthalene-2-carbaldehyde
- InChI
- InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H
- InChI Key
- PJKVFARRVXDXAD-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC=2C=CC=CC2C1
- CAS
- SuperClass
- Benzenoids
- Class
- Naphthalenes
- SubClass
- NaN
- Source
- CNP0393707
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | 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 | 2.907 |
| LogS | -3.343 | LogD | 2.631 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.943 | Caco-2 | -4.472 |
| MDCK | -4.578 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.829 | PPB | 53.92 |
| VD | 1.749 | Fu | 0.78 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.771 |
| CYP2A6 substrate | 0.873 | CYP2B6 substrate | 0.767 |
| CYP2C19 inhibitor | 0.432 | CYP2C19 substrate | 0.762 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.104 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.55 | CYP2E1 substrate | 0.992 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.66 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.569 | CL | 9.626 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.921 |
| Mutagenicity | 0.111 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.213 | Skin Sensitization | 0.023 |
| Carcinogenicity | 0.82 | Eye Corrosion | 0.784 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.355 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.681 | IGC50 | 3.609 |
| LC50FM | 4.685 | LC50DM | 5.177 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.095 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.013 | NR-Aromatase | 0.042 |
| NR-ER | 0.658 | NR-ER-LBD | 0.477 |
| NR-PPAR-gamma | 0.667 | SR-ARE | 0.063 |
| SR-ATAD5 | 0.675 | SR-HSE | 0.098 |
| SR-MMP | 0.143 | SR-p53 | 0.589 |
Similar covalent drugs
No similar covalent drugs found for this compound.