Compound information
- Natural Products
- ZC1063369
- Molecular Formula
- C13H11NO
- Molecular Weight
- 197.084063972 g/mol
- Structure
-
- IUPAC Name
- 3-(4-aminophenyl)benzaldehyde
- InChI
- InChI=1S/C13H11NO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-9H,14H2
- InChI Key
- QFMWHDGAKWMCOW-UHFFFAOYSA-N
- SMILES
- Nc1ccc(-c2cccc(C=O)c2)cc1
- Source
- ZINC000001260131
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 43.09 Å2 | LogP | 2.643 |
| LogS | -3.508 | LogD | 2.346 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.911 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.961 | Caco-2 | -4.556 |
| MDCK | -4.859 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.493 | PPB | 67.958 |
| VD | 1.36 | Fu | 0.866 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.783 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.723 |
| CYP2C19 inhibitor | 0.446 | CYP2C19 substrate | 0.777 |
| CYP2C8 substrate | 0.7 | CYP2C9 inhibitor | 0.297 |
| CYP2C9 substrate | 0.077 | CYP2D6 inhibitor | 0.169 |
| CYP2D6 substrate | 0.574 | CYP2E1 substrate | 0.962 |
| CYP3A4 inhibitor | 0.277 | CYP3A4 substrate | 0.397 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.288 | CL | 8.326 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.112 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.786 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.362 | Skin Sensitization | 0.602 |
| Carcinogenicity | 0.915 | Eye Corrosion | 0.036 |
| Eye Irritation | 0.953 | Respiratory Toxicity | 0.686 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.751 | IGC50 | 3.926 |
| LC50FM | 5.021 | LC50DM | 5.927 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.728 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.732 | NR-Aromatase | 0.242 |
| NR-ER | 0.898 | NR-ER-LBD | 0.65 |
| NR-PPAR-gamma | 0.829 | SR-ARE | 0.66 |
| SR-ATAD5 | 0.823 | SR-HSE | 0.115 |
| SR-MMP | 0.622 | SR-p53 | 0.621 |
Similar covalent drugs
No similar covalent drugs found for this compound.