Compound information
- Natural Products
- ZC1068620
- Molecular Formula
- C14H10O2
- Molecular Weight
- 210.06807956 g/mol
- Structure
-
- IUPAC Name
- 2-prop-2-ynoxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C14H10O2/c1-2-9-16-14-8-7-11-5-3-4-6-12(11)13(14)10-15/h1,3-8,10H,9H2
- InChI Key
- PBBARMTULNYTSF-UHFFFAOYSA-N
- SMILES
- C#CCOc1ccc2ccccc2c1C=O
- Source
- ZINC000002597461
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 2.812 |
| LogS | -3.709 | LogD | 3.095 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.004 |
| HIA | 0.965 | F20 % | 0.06 |
| F30 % | 0.584 | Caco-2 | -4.412 |
| MDCK | -4.294 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.785 | PPB | 97.767 |
| VD | 0.706 | Fu | 1.316 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.687 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.56 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.842 | CYP2E1 substrate | 0.834 |
| CYP3A4 inhibitor | 0.698 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.493 | CL | 5.908 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.953 |
| Mutagenicity | 0.3 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.217 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.964 | Eye Corrosion | 0.201 |
| Eye Irritation | 0.941 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.46 | IGC50 | 3.863 |
| LC50FM | 5.486 | LC50DM | 6.076 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.24 | NR-AR-LBD | 0.88 |
| NR-AhR | 0.867 | NR-Aromatase | 0.048 |
| NR-ER | 0.571 | NR-ER-LBD | 0.549 |
| NR-PPAR-gamma | 0.88 | SR-ARE | 0.581 |
| SR-ATAD5 | 0.798 | SR-HSE | 0.656 |
| SR-MMP | 0.469 | SR-p53 | 0.874 |
Similar covalent drugs
No similar covalent drugs found for this compound.