Compound information
- Natural Products
- ZC728660
- Molecular Formula
- C11H13NO
- Molecular Weight
- 175.099714036 g/mol
- Structure
-
- IUPAC Name
- 3-pyrrolidin-1-ylbenzaldehyde
- InChI
- InChI=1S/C11H13NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h3-5,8-9H,1-2,6-7H2
- InChI Key
- KELYFFMWYRNGTF-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(N2CCCC2)c1
- Source
- ZINC000004277366
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 2.579 |
| LogS | -3.081 | LogD | 2.123 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.01 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.956 | Caco-2 | -4.643 |
| MDCK | -4.922 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.992 | PPB | 74.685 |
| VD | 1.128 | Fu | 0.215 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.632 |
| CYP2A6 substrate | 0.763 | CYP2B6 substrate | 0.775 |
| CYP2C19 inhibitor | 0.603 | CYP2C19 substrate | 0.741 |
| CYP2C8 substrate | 0.588 | CYP2C9 inhibitor | 0.114 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.227 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.92 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.099 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.729 | CL | 7.185 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.236 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.155 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.308 | Skin Sensitization | 0.897 |
| Carcinogenicity | 0.08 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.785 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.442 | IGC50 | 3.64 |
| LC50FM | 4.361 | LC50DM | 5.479 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.257 | NR-AR-LBD | 0.179 |
| NR-AhR | 0.017 | NR-Aromatase | 0.037 |
| NR-ER | 0.458 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.262 | SR-ARE | 0.457 |
| SR-ATAD5 | 0.687 | SR-HSE | 0.067 |
| SR-MMP | 0.054 | SR-p53 | 0.146 |
Similar covalent drugs
No similar covalent drugs found for this compound.