Compound information
- Natural Products
- ZC1064713
- Molecular Formula
- C12H10O
- Molecular Weight
- 170.07316494 g/mol
- Structure
-
- IUPAC Name
- 7-methylnaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C12H10O/c1-9-5-6-10-3-2-4-11(8-13)12(10)7-9/h2-8H,1H3
- InChI Key
- KPTJFNWVWKKZHP-UHFFFAOYSA-N
- SMILES
- Cc1ccc2cccc(C=O)c2c1
- Source
- ZINC000071256737
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 | 3.357 |
| LogS | -3.713 | LogD | 2.996 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.031 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.958 | Caco-2 | -4.57 |
| MDCK | -4.501 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.966 | PPB | 79.703 |
| VD | 1.477 | Fu | 1.365 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.831 |
| CYP2A6 substrate | 0.892 | CYP2B6 substrate | 0.767 |
| CYP2C19 inhibitor | 0.629 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.771 | CYP2C9 inhibitor | 0.31 |
| CYP2C9 substrate | 0.676 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.893 | CYP2E1 substrate | 0.984 |
| CYP3A4 inhibitor | 0.115 | CYP3A4 substrate | 0.563 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.464 | CL | 8.35 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.384 | Hepatotoxicity | 0.922 |
| Mutagenicity | 0.121 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.239 | Skin Sensitization | 0.553 |
| Carcinogenicity | 0.844 | Eye Corrosion | 0.978 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.535 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.919 | IGC50 | 4.045 |
| LC50FM | 5.019 | LC50DM | 5.123 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.547 |
| NR-AhR | 0.334 | NR-Aromatase | 0.036 |
| NR-ER | 0.637 | NR-ER-LBD | 0.46 |
| NR-PPAR-gamma | 0.876 | SR-ARE | 0.072 |
| SR-ATAD5 | 0.707 | SR-HSE | 0.271 |
| SR-MMP | 0.572 | SR-p53 | 0.834 |
Similar covalent drugs
No similar covalent drugs found for this compound.