Compound information
- Natural Products
- ZC723684
- Molecular Formula
- C7H5N3O
- Molecular Weight
- 147.04326178 g/mol
- Structure
-
- IUPAC Name
- 3-azidobenzaldehyde
- InChI
- InChI=1S/C7H5N3O/c8-10-9-7-3-1-2-6(4-7)5-11/h1-5H
- InChI Key
- UCJDGRYGBYCWMS-UHFFFAOYSA-N
- SMILES
- [N-]=[N+]=Nc1cccc(C=O)c1
- Source
- ZINC000139079064
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 65.83 Å2 | LogP | 2.339 |
| LogS | -3.102 | LogD | 1.303 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.001 |
| HIA | 0.975 | F20 % | 0.976 |
| F30 % | 0.642 | Caco-2 | -3.906 |
| MDCK | -4.464 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.947 | PPB | 40.014 |
| VD | 1.107 | Fu | 0.207 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.076 | CYP1A2 substrate | 0.766 |
| CYP2A6 substrate | 0.834 | CYP2B6 substrate | 0.732 |
| CYP2C19 inhibitor | 0.031 | CYP2C19 substrate | 0.76 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.71 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.221 | CYP3A4 substrate | 0.197 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.88 | CL | 8.532 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.994 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.995 | Rat Oral Acute Toxicity | 0.286 |
| FDAMDD | 0.385 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.989 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.996 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.461 | IGC50 | 4.217 |
| LC50FM | 4.034 | LC50DM | 5.365 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.104 | NR-AR-LBD | 0.243 |
| NR-AhR | 0.018 | NR-Aromatase | 0.058 |
| NR-ER | 0.401 | NR-ER-LBD | 0.35 |
| NR-PPAR-gamma | 0.513 | SR-ARE | 0.956 |
| SR-ATAD5 | 0.583 | SR-HSE | 0.114 |
| SR-MMP | 0.049 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.