Compound information
- Natural Products
- ZC1117299
- Molecular Formula
- C11H7BrN2O
- Molecular Weight
- 261.974174944 g/mol
- Structure
-
- IUPAC Name
- 2-[2-(4-bromophenyl)-2-oxo-ethyl]propanedinitrile
- InChI
- InChI=1S/C11H7BrN2O/c12-10-3-1-9(2-4-10)11(15)5-8(6-13)7-14/h1-4,8H,5H2
- InChI Key
- DJIYFSBMBTYKTJ-UHFFFAOYSA-N
- SMILES
- N#CC(C#N)CC(=O)c1ccc(Br)cc1
- Source
- ZINC000011887966
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 64.65 Å2 | LogP | 3.598 |
| LogS | -3.688 | LogD | 2.359 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.147 | Pgp substrate | 0.019 |
| HIA | 0.975 | F20 % | 0.988 |
| F30 % | 0.046 | Caco-2 | -4.314 |
| MDCK | -4.668 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.959 | PPB | 69.447 |
| VD | 0.446 | Fu | 0.685 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.55 |
| CYP2A6 substrate | 0.773 | CYP2B6 substrate | 0.703 |
| CYP2C19 inhibitor | 0.809 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.781 | CYP2C9 inhibitor | 0.98 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.428 | CYP2E1 substrate | 0.453 |
| CYP3A4 inhibitor | 0.247 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.487 | CL | 5.632 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.945 |
| FDAMDD | 0.976 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.051 | Eye Corrosion | 0.961 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.998 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.239 | IGC50 | 3.8 |
| LC50FM | 6.846 | LC50DM | 7.431 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.381 |
| NR-AhR | 0.032 | NR-Aromatase | 0.022 |
| NR-ER | 0.227 | NR-ER-LBD | 0.449 |
| NR-PPAR-gamma | 0.225 | SR-ARE | 0.831 |
| SR-ATAD5 | 0.562 | SR-HSE | 0.821 |
| SR-MMP | 0.016 | SR-p53 | 0.215 |
Similar covalent drugs
No similar covalent drugs found for this compound.