Compound information
- Natural Products
- ZC1326919
- Molecular Formula
- C14H14O2
- Molecular Weight
- 214.099379688 g/mol
- Structure
-
- IUPAC Name
- 2-isopropoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C14H14O2/c1-10(2)16-14-8-7-11-5-3-4-6-12(11)13(14)9-15/h3-10H,1-2H3
- InChI Key
- RIUGCNDMPSXTTC-UHFFFAOYSA-N
- SMILES
- CC(C)Oc1ccc2ccccc2c1C=O
- Source
- ZINC000000453501
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.381 |
| LogS | -4.165 | LogD | 3.813 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.966 | Caco-2 | -4.467 |
| MDCK | -4.482 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.433 | PPB | 68.081 |
| VD | 3.182 | Fu | 1.786 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.704 |
| CYP2A6 substrate | 0.754 | CYP2B6 substrate | 0.696 |
| CYP2C19 inhibitor | 0.931 | CYP2C19 substrate | 0.832 |
| CYP2C8 substrate | 0.708 | CYP2C9 inhibitor | 0.971 |
| CYP2C9 substrate | 0.144 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.382 | CYP2E1 substrate | 0.677 |
| CYP3A4 inhibitor | 0.093 | CYP3A4 substrate | 0.916 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.459 | CL | 8.251 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.512 | Hepatotoxicity | 0.892 |
| Mutagenicity | 0.12 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.044 | Skin Sensitization | 0.086 |
| Carcinogenicity | 0.849 | Eye Corrosion | 0.023 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.861 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.863 | IGC50 | 3.696 |
| LC50FM | 4.797 | LC50DM | 4.844 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.201 | NR-AR-LBD | 0.509 |
| NR-AhR | 0.722 | NR-Aromatase | 0.135 |
| NR-ER | 0.675 | NR-ER-LBD | 0.583 |
| NR-PPAR-gamma | 0.891 | SR-ARE | 0.173 |
| SR-ATAD5 | 0.708 | SR-HSE | 0.579 |
| SR-MMP | 0.732 | SR-p53 | 0.865 |
Similar covalent drugs
No similar covalent drugs found for this compound.