Compound information
- Natural Products
- ZC1317273
- Molecular Formula
- C12H14O
- Molecular Weight
- 174.104465068 g/mol
- Structure
-
- IUPAC Name
- 3-cyclopentylbenzaldehyde
- InChI
- InChI=1S/C12H14O/c13-9-10-4-3-7-12(8-10)11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6H2
- InChI Key
- RXDIRVUNKJIMCU-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(C2CCCC2)c1
- Source
- ZINC000107164208
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 1 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.733 |
| LogS | -3.492 | LogD | 3.091 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.975 |
| F30 % | 0.835 | Caco-2 | -4.48 |
| MDCK | -4.617 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 74.565 |
| VD | 1.763 | Fu | 1.221 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.629 | CYP1A2 substrate | 0.459 |
| CYP2A6 substrate | 0.704 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.587 |
| CYP2C8 substrate | 0.511 | CYP2C9 inhibitor | 0.462 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.411 |
| CYP2D6 substrate | 0.481 | CYP2E1 substrate | 0.558 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.104 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.272 | CL | 7.464 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.438 | Hepatotoxicity | 0.868 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.395 | Skin Sensitization | 0.771 |
| Carcinogenicity | 0.129 | Eye Corrosion | 0.525 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.199 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.481 | IGC50 | 4.09 |
| LC50FM | 5.393 | LC50DM | 5.196 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.121 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.004 | NR-Aromatase | 0.039 |
| NR-ER | 0.343 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.492 | SR-ARE | 0.049 |
| SR-ATAD5 | 0.498 | SR-HSE | 0.125 |
| SR-MMP | 0.053 | SR-p53 | 0.06 |
Similar covalent drugs
No similar covalent drugs found for this compound.