Compound information
- Natural Products
- ZC2346125
- Molecular Formula
- C19H14O3
- Molecular Weight
- 290.094294308 g/mol
- Structure
-
- IUPAC Name
- (1-formyl-2-naphthyl) 2-methylbenzoate
- InChI
- InChI=1S/C19H14O3/c1-13-6-2-4-8-15(13)19(21)22-18-11-10-14-7-3-5-9-16(14)17(18)12-20/h2-12H,1H3
- InChI Key
- OLLUAJZKDIKVND-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1C(=O)Oc1ccc2ccccc2c1C=O
- Source
- ZINC000014015671
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 4.329 |
| LogS | -5.587 | LogD | 4.039 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.006 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.928 | Caco-2 | -4.57 |
| MDCK | -4.683 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.065 | PPB | 98.706 |
| VD | 2.608 | Fu | 1.724 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.724 |
| CYP2A6 substrate | 0.658 | CYP2B6 substrate | 0.775 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.673 |
| CYP2C8 substrate | 0.673 | CYP2C9 inhibitor | 0.904 |
| CYP2C9 substrate | 0.047 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.654 | CYP2E1 substrate | 0.468 |
| CYP3A4 inhibitor | 0.136 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.739 | CL | 7.117 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.321 | Hepatotoxicity | 0.455 |
| Mutagenicity | 0.258 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.206 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.737 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.612 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.479 | IGC50 | 4.563 |
| LC50FM | 5.701 | LC50DM | 5.597 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.334 | NR-AR-LBD | 0.459 |
| NR-AhR | 0.743 | NR-Aromatase | 0.161 |
| NR-ER | 0.788 | NR-ER-LBD | 0.641 |
| NR-PPAR-gamma | 0.925 | SR-ARE | 0.306 |
| SR-ATAD5 | 0.76 | SR-HSE | 0.488 |
| SR-MMP | 0.879 | SR-p53 | 0.874 |
Similar covalent drugs
No similar covalent drugs found for this compound.