Compound information
- Natural Products
- ZC2033677
- Molecular Formula
- C15H10O
- Molecular Weight
- 206.07316494 g/mol
- Structure
-
- IUPAC Name
- anthracene-9-carbaldehyde
- InChI
- InChI=1S/C15H10O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H
- InChI Key
- YMNKUHIVVMFOFO-UHFFFAOYSA-N
- SMILES
- O=Cc1c2ccccc2cc2ccccc12
- Source
- ZINC000001235187
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 3 |
| Heteroatom Count | 1 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.039 |
| LogS | -5.229 | LogD | 3.597 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.007 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.785 | Caco-2 | -4.528 |
| MDCK | -4.582 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.621 | PPB | 90.981 |
| VD | 2.105 | Fu | 1.638 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.859 |
| CYP2A6 substrate | 0.863 | CYP2B6 substrate | 0.796 |
| CYP2C19 inhibitor | 0.694 | CYP2C19 substrate | 0.743 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.462 |
| CYP2C9 substrate | 0.305 | CYP2D6 inhibitor | 0.323 |
| CYP2D6 substrate | 0.785 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.28 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.411 | CL | 7.611 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.362 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.136 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.253 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.925 | Eye Corrosion | 0.037 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.9 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.072 | IGC50 | 4.381 |
| LC50FM | 5.484 | LC50DM | 5.876 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.309 | NR-AR-LBD | 0.889 |
| NR-AhR | 0.925 | NR-Aromatase | 0.124 |
| NR-ER | 0.741 | NR-ER-LBD | 0.605 |
| NR-PPAR-gamma | 0.948 | SR-ARE | 0.61 |
| SR-ATAD5 | 0.811 | SR-HSE | 0.849 |
| SR-MMP | 0.93 | SR-p53 | 0.905 |
Similar covalent drugs
No similar covalent drugs found for this compound.