Compound information
- Natural Products
- ZC2817621
- Molecular Formula
- C18H11ClO3
- Molecular Weight
- 310.039671892 g/mol
- Structure
-
- IUPAC Name
- (1-formyl-2-naphthyl) 2-chlorobenzoate
- InChI
- InChI=1S/C18H11ClO3/c19-16-8-4-3-7-14(16)18(21)22-17-10-9-12-5-1-2-6-13(12)15(17)11-20/h1-11H
- InChI Key
- VNTSZZLTPKFVOE-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OC(=O)c2ccccc2Cl)ccc2ccccc12
- Source
- ZINC000000316566
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 4.37 |
| LogS | -5.586 | LogD | 3.866 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.989 |
| F30 % | 0.922 | Caco-2 | -4.604 |
| MDCK | -4.587 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.041 | PPB | 99.087 |
| VD | 3.333 | Fu | 1.737 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.7 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.778 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.686 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.913 |
| CYP2C9 substrate | 0.05 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.654 | CYP2E1 substrate | 0.418 |
| CYP3A4 inhibitor | 0.077 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.703 | CL | 6.495 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.319 | Hepatotoxicity | 0.696 |
| Mutagenicity | 0.197 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.242 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.792 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.96 | Respiratory Toxicity | 0.664 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.634 | IGC50 | 4.823 |
| LC50FM | 5.667 | LC50DM | 5.923 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.325 | NR-AR-LBD | 0.505 |
| NR-AhR | 0.742 | NR-Aromatase | 0.29 |
| NR-ER | 0.785 | NR-ER-LBD | 0.698 |
| NR-PPAR-gamma | 0.936 | SR-ARE | 0.504 |
| SR-ATAD5 | 0.79 | SR-HSE | 0.708 |
| SR-MMP | 0.893 | SR-p53 | 0.911 |
Similar covalent drugs
No similar covalent drugs found for this compound.