Compound information
- Natural Products
- ZC71676
- Molecular Formula
- C8H8N2O
- Molecular Weight
- 148.063662876 g/mol
- Structure
-
- IUPAC Name
- 3-formylbenzamidine
- InChI
- InChI=1S/C8H8N2O/c9-8(10)7-3-1-2-6(4-7)5-11/h1-5H,(H3,9,10)
- InChI Key
- GXPBBYFOLVWXRG-UHFFFAOYSA-N
- SMILES
- N=C(N)c1cccc(C=O)c1
- Source
- ZINC000002581098
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.94 Å2 | LogP | 0.248 |
| LogS | -1.544 | LogD | 0.421 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.055 |
| HIA | 0.029 | F20 % | 0.066 |
| F30 % | 0.16 | Caco-2 | -6.632 |
| MDCK | -5.611 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.99 | PPB | -17.182 |
| VD | 0.786 | Fu | 0.093 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.021 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.85 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.034 | CYP2C19 substrate | 0.551 |
| CYP2C8 substrate | 0.515 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.353 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.134 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.341 | CL | 3.013 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.09 | Hepatotoxicity | 0.295 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.103 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.05 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.267 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.101 | IGC50 | 2.933 |
| LC50FM | 3.6 | LC50DM | 4.109 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.074 | NR-AR-LBD | 0.187 |
| NR-AhR | 0.004 | NR-Aromatase | 0.044 |
| NR-ER | 0.235 | NR-ER-LBD | 0.299 |
| NR-PPAR-gamma | 0.274 | SR-ARE | 0.19 |
| SR-ATAD5 | 0.558 | SR-HSE | 0.064 |
| SR-MMP | 0.008 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.