Compound information
- Natural Products
- ZC723883
- Molecular Formula
- C10H10O
- Molecular Weight
- 146.07316494 g/mol
- Structure
-
- IUPAC Name
- 3-allylbenzaldehyde
- InChI
- InChI=1S/C10H10O/c1-2-4-9-5-3-6-10(7-9)8-11/h2-3,5-8H,1,4H2
- InChI Key
- KUEDNSFBFPTFIA-UHFFFAOYSA-N
- SMILES
- C=CCc1cccc(C=O)c1
- Source
- ZINC000116475044
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.707 |
| LogS | -2.682 | LogD | 2.493 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.309 | Pgp substrate | 0.001 |
| HIA | 0.966 | F20 % | 0.988 |
| F30 % | 0.968 | Caco-2 | -4.4 |
| MDCK | -4.591 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.756 | PPB | 38.778 |
| VD | 2.742 | Fu | 0.334 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.821 | CYP1A2 substrate | 0.727 |
| CYP2A6 substrate | 0.808 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.728 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.664 | CYP2C9 inhibitor | 0.175 |
| CYP2C9 substrate | 0.776 | CYP2D6 inhibitor | 0.093 |
| CYP2D6 substrate | 0.963 | CYP2E1 substrate | 0.995 |
| CYP3A4 inhibitor | 0.068 | CYP3A4 substrate | 0.153 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.589 | CL | 10.889 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.36 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.344 | Skin Sensitization | 0.489 |
| Carcinogenicity | 0.099 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.211 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.371 | IGC50 | 3.444 |
| LC50FM | 4.48 | LC50DM | 5.224 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.089 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.004 | NR-Aromatase | 0.04 |
| NR-ER | 0.267 | NR-ER-LBD | 0.278 |
| NR-PPAR-gamma | 0.272 | SR-ARE | 0.027 |
| SR-ATAD5 | 0.419 | SR-HSE | 0.063 |
| SR-MMP | 0.011 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.