Compound information
- Natural Products
- ZC317521
- Molecular Formula
- C10H9BrN2O
- Molecular Weight
- 251.989825008 g/mol
- Structure
-
- IUPAC Name
- N-[(4-bromophenyl)methyl]-2-cyano-acetamide
- InChI
- InChI=1S/C10H9BrN2O/c11-9-3-1-8(2-4-9)7-13-10(14)5-6-12/h1-4H,5,7H2,(H,13,14)
- InChI Key
- LMJXGMLFBKFUFC-UHFFFAOYSA-N
- SMILES
- N#CCC(=O)NCc1ccc(Br)cc1
- Source
- ZINC000042238423
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.89 Å2 | LogP | 1.519 |
| LogS | -3.11 | LogD | 1.766 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.313 | Pgp substrate | 0.976 |
| HIA | 0.962 | F20 % | 0.806 |
| F30 % | 0.567 | Caco-2 | -4.456 |
| MDCK | -5.017 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 1.0 | PPB | 88.865 |
| VD | 0.443 | Fu | 0.395 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.713 |
| CYP2A6 substrate | 0.52 | CYP2B6 substrate | 0.541 |
| CYP2C19 inhibitor | 0.687 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.814 | CYP2C9 inhibitor | 0.079 |
| CYP2C9 substrate | 0.071 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.532 | CYP2E1 substrate | 0.243 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 0.302 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.592 | CL | 8.146 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.271 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.129 |
| FDAMDD | 0.536 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.085 | Eye Corrosion | 0.202 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.961 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.297 | IGC50 | 3.512 |
| LC50FM | 3.522 | LC50DM | 4.861 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.077 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.008 | NR-Aromatase | 0.03 |
| NR-ER | 0.179 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.124 | SR-ARE | 0.017 |
| SR-ATAD5 | 0.307 | SR-HSE | 0.077 |
| SR-MMP | 0.008 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.