Compound information
- Natural Products
- ZC1066561
- Molecular Formula
- C12H10O
- Molecular Weight
- 170.07316494 g/mol
- Structure
-
- IUPAC Name
- 3-methylnaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C12H10O/c1-9-6-10-4-2-3-5-12(10)11(7-9)8-13/h2-8H,1H3
- InChI Key
- BLPPGOSJVGMEEV-UHFFFAOYSA-N
- SMILES
- Cc1cc(C=O)c2ccccc2c1
- Source
- ZINC000036419941
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 | 3.363 |
| LogS | -3.681 | LogD | 2.979 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.981 |
| F30 % | 0.935 | Caco-2 | -4.428 |
| MDCK | -4.509 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 83.8 |
| VD | 1.612 | Fu | 1.226 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.869 |
| CYP2A6 substrate | 0.907 | CYP2B6 substrate | 0.79 |
| CYP2C19 inhibitor | 0.749 | CYP2C19 substrate | 0.849 |
| CYP2C8 substrate | 0.79 | CYP2C9 inhibitor | 0.14 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.946 | CYP2E1 substrate | 0.996 |
| CYP3A4 inhibitor | 0.089 | CYP3A4 substrate | 0.352 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.525 | CL | 8.285 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.173 | Hepatotoxicity | 0.943 |
| Mutagenicity | 0.13 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.315 | Skin Sensitization | 0.641 |
| Carcinogenicity | 0.678 | Eye Corrosion | 0.992 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.64 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.914 | IGC50 | 4.018 |
| LC50FM | 4.965 | LC50DM | 5.231 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.557 |
| NR-AhR | 0.336 | NR-Aromatase | 0.038 |
| NR-ER | 0.646 | NR-ER-LBD | 0.446 |
| NR-PPAR-gamma | 0.881 | SR-ARE | 0.066 |
| SR-ATAD5 | 0.707 | SR-HSE | 0.271 |
| SR-MMP | 0.563 | SR-p53 | 0.826 |
Similar covalent drugs
No similar covalent drugs found for this compound.