Compound information
- Natural Products
- ZC2999286
- Molecular Formula
- C21H12O
- Molecular Weight
- 280.088815004 g/mol
- Structure
-
- IUPAC Name
- perylene-3-carbaldehyde
- InChI
- InChI=1S/C21H12O/c22-12-14-10-11-19-17-8-2-5-13-4-1-7-16(20(13)17)18-9-3-6-15(14)21(18)19/h1-12H
- InChI Key
- IQZOCQOQNWTNOW-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
- Source
- ZINC000003190119
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 5 |
| 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 | 5.787 |
| LogS | -7.279 | LogD | 4.67 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.015 |
| HIA | 0.96 | F20 % | 0.752 |
| F30 % | 0.123 | Caco-2 | -4.461 |
| MDCK | -4.856 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 79.78 |
| VD | 1.861 | Fu | 2.069 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.929 | CYP1A2 substrate | 0.885 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.596 | CYP2C19 substrate | 0.306 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.361 |
| CYP2C9 substrate | 0.222 | CYP2D6 inhibitor | 0.503 |
| CYP2D6 substrate | 0.903 | CYP2E1 substrate | 0.897 |
| CYP3A4 inhibitor | 0.258 | CYP3A4 substrate | 0.897 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.093 | CL | 6.022 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.715 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.384 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.886 | Skin Sensitization | 1.0 |
| Carcinogenicity | 1.0 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.912 | Respiratory Toxicity | 0.809 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.985 | IGC50 | 4.93 |
| LC50FM | 4.699 | LC50DM | 5.936 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.304 | NR-AR-LBD | 0.997 |
| NR-AhR | 0.957 | NR-Aromatase | 0.898 |
| NR-ER | 0.717 | NR-ER-LBD | 0.858 |
| NR-PPAR-gamma | 0.977 | SR-ARE | 0.918 |
| SR-ATAD5 | 0.864 | SR-HSE | 0.934 |
| SR-MMP | 0.927 | SR-p53 | 0.969 |
Similar covalent drugs
No similar covalent drugs found for this compound.