Compound information
- Natural Products
- ZC1326701
- Molecular Formula
- C14H13NO
- Molecular Weight
- 211.099714036 g/mol
- Structure
-
- IUPAC Name
- 4-(N-methylanilino)benzaldehyde
- InChI
- InChI=1S/C14H13NO/c1-15(13-5-3-2-4-6-13)14-9-7-12(11-16)8-10-14/h2-11H,1H3
- InChI Key
- GDKRKWOVNXZJRF-UHFFFAOYSA-N
- SMILES
- CN(c1ccccc1)c1ccc(C=O)cc1
- Source
- ZINC000012504827
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 3.189 |
| LogS | -3.535 | LogD | 3.183 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.07 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.977 | Caco-2 | -4.581 |
| MDCK | -5.082 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.494 | PPB | 83.945 |
| VD | 1.032 | Fu | 1.538 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.815 |
| CYP2A6 substrate | 0.845 | CYP2B6 substrate | 0.679 |
| CYP2C19 inhibitor | 0.886 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.776 | CYP2C9 inhibitor | 0.647 |
| CYP2C9 substrate | 0.734 | CYP2D6 inhibitor | 0.572 |
| CYP2D6 substrate | 0.844 | CYP2E1 substrate | 0.967 |
| CYP3A4 inhibitor | 0.15 | CYP3A4 substrate | 0.536 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.58 | CL | 8.801 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.164 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.199 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.951 | Eye Corrosion | 0.548 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.384 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.973 | IGC50 | 3.95 |
| LC50FM | 5.161 | LC50DM | 5.293 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.4 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.401 | NR-Aromatase | 0.059 |
| NR-ER | 0.886 | NR-ER-LBD | 0.625 |
| NR-PPAR-gamma | 0.713 | SR-ARE | 0.663 |
| SR-ATAD5 | 0.824 | SR-HSE | 0.088 |
| SR-MMP | 0.428 | SR-p53 | 0.69 |
Similar covalent drugs
No similar covalent drugs found for this compound.