Compound information
- Natural Products
- ZC735322
- Molecular Formula
- C10H10O
- Molecular Weight
- 146.07316494 g/mol
- Structure
-
- IUPAC Name
- 3-cyclopropylbenzaldehyde
- InChI
- InChI=1S/C10H10O/c11-7-8-2-1-3-10(6-8)9-4-5-9/h1-3,6-7,9H,4-5H2
- InChI Key
- COHGKAMBYJGYOZ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(C2CC2)c1
- Source
- ZINC000016947191
Warheads
- Cyclopropane
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | 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 | 2.88 |
| LogS | -3.107 | LogD | 2.232 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.987 |
| F30 % | 0.874 | Caco-2 | -4.478 |
| MDCK | -4.509 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 68.923 |
| VD | 1.4 | Fu | 0.686 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.808 | CYP1A2 substrate | 0.564 |
| CYP2A6 substrate | 0.834 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.727 | CYP2C19 substrate | 0.588 |
| CYP2C8 substrate | 0.549 | CYP2C9 inhibitor | 0.078 |
| CYP2C9 substrate | 0.35 | CYP2D6 inhibitor | 0.328 |
| CYP2D6 substrate | 0.689 | CYP2E1 substrate | 0.617 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.12 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.237 | CL | 8.916 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.143 | Hepatotoxicity | 0.888 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.577 | Skin Sensitization | 0.19 |
| Carcinogenicity | 0.42 | Eye Corrosion | 0.904 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.19 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.767 | IGC50 | 3.388 |
| LC50FM | 4.387 | LC50DM | 4.981 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.091 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.004 | NR-Aromatase | 0.038 |
| NR-ER | 0.329 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.388 | SR-ARE | 0.032 |
| SR-ATAD5 | 0.534 | SR-HSE | 0.075 |
| SR-MMP | 0.022 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.