Compound information
- Natural Products
- ZC728500
- Molecular Formula
- C11H9NO
- Molecular Weight
- 171.068413908 g/mol
- Structure
-
- IUPAC Name
- 3-pyrrol-1-ylbenzaldehyde
- InChI
- InChI=1S/C11H9NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h1-9H
- InChI Key
- PALTUANHIBXQMX-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-n2cccc2)c1
- Source
- ZINC000000158958
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 | 22.0 Å2 | LogP | 2.553 |
| LogS | -2.708 | LogD | 2.231 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.007 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.96 | Caco-2 | -4.564 |
| MDCK | -4.683 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.337 | PPB | 63.853 |
| VD | 1.099 | Fu | 0.669 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.755 | CYP2B6 substrate | 0.79 |
| CYP2C19 inhibitor | 0.734 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.641 | CYP2C9 inhibitor | 0.257 |
| CYP2C9 substrate | 0.032 | CYP2D6 inhibitor | 0.476 |
| CYP2D6 substrate | 0.39 | CYP2E1 substrate | 0.992 |
| CYP3A4 inhibitor | 0.31 | CYP3A4 substrate | 0.334 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.748 | CL | 8.195 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.84 |
| Mutagenicity | 0.079 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.435 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.114 | Eye Corrosion | 0.313 |
| Eye Irritation | 0.978 | Respiratory Toxicity | 0.75 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.393 | IGC50 | 3.053 |
| LC50FM | 4.63 | LC50DM | 5.207 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.129 | NR-AR-LBD | 0.175 |
| NR-AhR | 0.013 | NR-Aromatase | 0.052 |
| NR-ER | 0.613 | NR-ER-LBD | 0.441 |
| NR-PPAR-gamma | 0.591 | SR-ARE | 0.174 |
| SR-ATAD5 | 0.708 | SR-HSE | 0.087 |
| SR-MMP | 0.07 | SR-p53 | 0.18 |
Similar covalent drugs
No similar covalent drugs found for this compound.