Compound information
- Natural Products
- ZC1173186
- Molecular Formula
- C18H10O2
- Molecular Weight
- 258.06807956 g/mol
- Structure
-
- IUPAC Name
- 3-[4-(3-formylphenyl)buta-1,3-diynyl]benzaldehyde
- InChI
- InChI=1S/C18H10O2/c19-13-17-9-3-7-15(11-17)5-1-2-6-16-8-4-10-18(12-16)14-20/h3-4,7-14H
- InChI Key
- YYAHWVHWSCLWFQ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(C#CC#Cc2cccc(C=O)c2)c1
- Source
- ZINC000239563233
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 4.233 |
| LogS | -5.394 | LogD | 3.33 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.987 |
| F30 % | 0.956 | Caco-2 | -3.963 |
| MDCK | -4.907 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.057 | PPB | 86.103 |
| VD | 1.016 | Fu | 2.203 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.943 | CYP1A2 substrate | 0.772 |
| CYP2A6 substrate | 0.572 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.612 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.726 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.282 |
| CYP2D6 substrate | 0.497 | CYP2E1 substrate | 0.958 |
| CYP3A4 inhibitor | 0.54 | CYP3A4 substrate | 0.516 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.73 | CL | 7.948 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.323 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.926 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.92 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.939 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.992 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.494 | IGC50 | 5.523 |
| LC50FM | 5.601 | LC50DM | 5.791 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.194 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.012 | NR-Aromatase | 0.465 |
| NR-ER | 0.185 | NR-ER-LBD | 0.39 |
| NR-PPAR-gamma | 0.557 | SR-ARE | 0.983 |
| SR-ATAD5 | 0.634 | SR-HSE | 0.063 |
| SR-MMP | 0.051 | SR-p53 | 0.113 |
Similar covalent drugs
No similar covalent drugs found for this compound.