Compound information
- Natural Products
- ZC3012973
- Molecular Formula
- C18H13IO2
- Molecular Weight
- 387.996027656 g/mol
- Structure
-
- IUPAC Name
- 2-[(4-iodophenyl)methoxy]naphthalene-1-carbaldehyde
- InChI
- InChI=1S/C18H13IO2/c19-15-8-5-13(6-9-15)12-21-18-10-7-14-3-1-2-4-16(14)17(18)11-20/h1-11H,12H2
- InChI Key
- BWOWZFHGTICNIM-UHFFFAOYSA-N
- SMILES
- O=Cc1c(OCc2ccc(I)cc2)ccc2ccccc12
- Source
- ZINC000015423256
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 5.071 |
| LogS | -6.033 | LogD | 3.867 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.053 | Pgp substrate | 0.016 |
| HIA | 0.957 | F20 % | 0.993 |
| F30 % | 0.937 | Caco-2 | -4.736 |
| MDCK | -4.651 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.137 | PPB | 96.807 |
| VD | 0.539 | Fu | 1.95 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.831 |
| CYP2A6 substrate | 0.683 | CYP2B6 substrate | 0.744 |
| CYP2C19 inhibitor | 0.944 | CYP2C19 substrate | 0.892 |
| CYP2C8 substrate | 0.892 | CYP2C9 inhibitor | 0.969 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.15 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.687 |
| CYP3A4 inhibitor | 0.23 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.167 | CL | 6.847 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.908 | Hepatotoxicity | 0.868 |
| Mutagenicity | 0.156 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.143 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.306 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.699 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.228 | IGC50 | 5.513 |
| LC50FM | 5.451 | LC50DM | 6.506 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.664 |
| NR-AhR | 0.803 | NR-Aromatase | 0.479 |
| NR-ER | 0.744 | NR-ER-LBD | 0.69 |
| NR-PPAR-gamma | 0.95 | SR-ARE | 0.559 |
| SR-ATAD5 | 0.774 | SR-HSE | 0.736 |
| SR-MMP | 0.863 | SR-p53 | 0.903 |
Similar covalent drugs
No similar covalent drugs found for this compound.