Compound information
- Natural Products
- ZC2145892
- Molecular Formula
- C20H16O5
- Molecular Weight
- 336.099773612 g/mol
- Structure
-
- IUPAC Name
- (1-formyl-2-naphthyl) 3,4-dimethoxybenzoate
- InChI
- InChI=1S/C20H16O5/c1-23-18-10-8-14(11-19(18)24-2)20(22)25-17-9-7-13-5-3-4-6-15(13)16(17)12-21/h3-12H,1-2H3
- InChI Key
- DNRRDBZQWWKVBI-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)Oc2ccc3ccccc3c2C=O)cc1OC
- Source
- ZINC000003004661
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 61.83 Å2 | LogP | 3.81 |
| LogS | -5.095 | LogD | 3.802 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.007 |
| HIA | 0.963 | F20 % | 0.983 |
| F30 % | 0.792 | Caco-2 | -4.527 |
| MDCK | -4.963 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.036 | PPB | 96.187 |
| VD | 2.28 | Fu | 1.563 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.57 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.761 | CYP2C19 substrate | 0.859 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.962 |
| CYP2C9 substrate | 0.291 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.721 | CYP2E1 substrate | 0.569 |
| CYP3A4 inhibitor | 0.414 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.846 | CL | 9.46 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.161 | Hepatotoxicity | 0.058 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.09 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.213 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.331 | Respiratory Toxicity | 0.868 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.947 | IGC50 | 4.479 |
| LC50FM | 5.484 | LC50DM | 5.373 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.425 | NR-AR-LBD | 0.606 |
| NR-AhR | 0.809 | NR-Aromatase | 0.4 |
| NR-ER | 0.755 | NR-ER-LBD | 0.648 |
| NR-PPAR-gamma | 0.903 | SR-ARE | 0.636 |
| SR-ATAD5 | 0.828 | SR-HSE | 0.488 |
| SR-MMP | 0.876 | SR-p53 | 0.894 |
Similar covalent drugs
No similar covalent drugs found for this compound.