Compound information
- Natural Products
- ZC2106360
- Molecular Formula
- C19H14O4
- Molecular Weight
- 306.089208928 g/mol
- Structure
-
- IUPAC Name
- (1-formyl-2-naphthyl) 4-methoxybenzoate
- InChI
- InChI=1S/C19H14O4/c1-22-15-9-6-14(7-10-15)19(21)23-18-11-8-13-4-2-3-5-16(13)17(18)12-20/h2-12H,1H3
- InChI Key
- KUHRRHWPKXJFGM-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)Oc2ccc3ccccc3c2C=O)cc1
- Source
- ZINC000004201726
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.6 Å2 | LogP | 4.157 |
| LogS | -5.339 | LogD | 3.957 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.952 |
| F30 % | 0.48 | Caco-2 | -4.667 |
| MDCK | -4.777 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 90.288 |
| VD | 2.001 | Fu | 1.648 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.585 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.815 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.957 |
| CYP2C9 substrate | 0.175 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.814 | CYP2E1 substrate | 0.502 |
| CYP3A4 inhibitor | 0.104 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.746 | CL | 9.466 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.116 | Hepatotoxicity | 0.22 |
| Mutagenicity | 0.137 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.158 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.583 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.816 | Respiratory Toxicity | 0.629 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.164 | IGC50 | 4.502 |
| LC50FM | 5.486 | LC50DM | 5.612 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.411 | NR-AR-LBD | 0.591 |
| NR-AhR | 0.75 | NR-Aromatase | 0.17 |
| NR-ER | 0.854 | NR-ER-LBD | 0.763 |
| NR-PPAR-gamma | 0.932 | SR-ARE | 0.506 |
| SR-ATAD5 | 0.824 | SR-HSE | 0.583 |
| SR-MMP | 0.863 | SR-p53 | 0.898 |
Similar covalent drugs
No similar covalent drugs found for this compound.