Compound information
- Natural Products
- ZC2419579
- Molecular Formula
- C21H14O
- Molecular Weight
- 282.104465068 g/mol
- Structure
-
- IUPAC Name
- pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4-carbaldehyde
- InChI
- InChI=1S/C21H14O/c22-12-13-9-10-18-19(11-13)21-16-7-3-1-5-14(16)20(18)15-6-2-4-8-17(15)21/h1-12,20-21H
- InChI Key
- IKDMGXWCXXHAAA-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc2c(c1)C1c3ccccc3C2c2ccccc21
- Source
- ZINC000004416325
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 6 |
| 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 | 4.782 |
| LogS | -4.072 | LogD | 3.731 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.996 |
| HIA | 0.974 | F20 % | 0.0 |
| F30 % | 0.015 | Caco-2 | -4.614 |
| MDCK | -4.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.456 | PPB | 96.627 |
| VD | 2.64 | Fu | 2.052 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.224 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.472 | CYP2B6 substrate | 0.661 |
| CYP2C19 inhibitor | 0.125 | CYP2C19 substrate | 0.968 |
| CYP2C8 substrate | 0.825 | CYP2C9 inhibitor | 0.002 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.315 |
| CYP2D6 substrate | 0.963 | CYP2E1 substrate | 0.552 |
| CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.793 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.032 | CL | 4.671 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.038 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.101 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.456 | Skin Sensitization | 0.051 |
| Carcinogenicity | 0.497 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.875 | Respiratory Toxicity | 0.402 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.994 | IGC50 | 5.025 |
| LC50FM | 6.085 | LC50DM | 6.207 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.279 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.336 | NR-Aromatase | 0.959 |
| NR-ER | 0.77 | NR-ER-LBD | 0.747 |
| NR-PPAR-gamma | 0.865 | SR-ARE | 0.401 |
| SR-ATAD5 | 0.679 | SR-HSE | 0.219 |
| SR-MMP | 0.968 | SR-p53 | 0.862 |
Similar covalent drugs
No similar covalent drugs found for this compound.