Compound information
- Natural Products
- NACP85958
- Molecular Formula
- C14H12N2O
- Molecular Weight
- 224.094963004 g/mol
- Structure
-
- IUPAC Name
- 4-(2-benzylidenehydrazino)benzaldehyde
- InChI
- InChI=1S/C14H12N2O/c17-11-13-6-8-14(9-7-13)16-15-10-12-4-2-1-3-5-12/h1-11,16H
- InChI Key
- NATIOTXBZQOYMI-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(C=C1)NN=CC=2C=CC=CC2
- CAS
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Phenylhydrazines
- Source
- CNP0227108
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.46 Å2 | LogP | 3.089 |
| LogS | -3.898 | LogD | 3.201 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.919 | Caco-2 | -4.91 |
| MDCK | -4.463 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.868 | PPB | 55.474 |
| VD | 0.669 | Fu | 1.318 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.805 | CYP2B6 substrate | 0.647 |
| CYP2C19 inhibitor | 0.634 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.755 | CYP2C9 inhibitor | 0.758 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.416 |
| CYP2D6 substrate | 0.557 | CYP2E1 substrate | 0.966 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 0.903 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.665 | CL | 5.152 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.673 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.371 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.828 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.919 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.525 | IGC50 | 4.034 |
| LC50FM | 5.467 | LC50DM | 5.542 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.176 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.938 | NR-Aromatase | 0.079 |
| NR-ER | 0.878 | NR-ER-LBD | 0.551 |
| NR-PPAR-gamma | 0.699 | SR-ARE | 0.853 |
| SR-ATAD5 | 0.813 | SR-HSE | 0.226 |
| SR-MMP | 0.803 | SR-p53 | 0.782 |
Similar covalent drugs
No similar covalent drugs found for this compound.