Compound information
- Natural Products
- ZC299188
- Molecular Formula
- C10H12BrNO2
- Molecular Weight
- 257.005140724 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-[(4-methoxyphenyl)methyl]acetamide
- InChI
- InChI=1S/C10H12BrNO2/c1-14-9-4-2-8(3-5-9)7-12-10(13)6-11/h2-5H,6-7H2,1H3,(H,12,13)
- InChI Key
- GHUHVSDGEXCCKY-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)CBr)cc1
- Source
- ZINC000035605326
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 1.372 |
| LogS | -2.701 | LogD | 1.368 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.021 |
| HIA | 0.943 | F20 % | 0.97 |
| F30 % | 0.606 | Caco-2 | -4.448 |
| MDCK | -4.623 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 84.371 |
| VD | 0.826 | Fu | 0.298 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.936 | CYP1A2 substrate | 0.646 |
| CYP2A6 substrate | 0.636 | CYP2B6 substrate | 0.57 |
| CYP2C19 inhibitor | 0.657 | CYP2C19 substrate | 0.807 |
| CYP2C8 substrate | 0.8 | CYP2C9 inhibitor | 0.115 |
| CYP2C9 substrate | 0.488 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.58 | CYP2E1 substrate | 0.363 |
| CYP3A4 inhibitor | 0.365 | CYP3A4 substrate | 0.149 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.736 | CL | 9.442 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.933 | Rat Oral Acute Toxicity | 0.178 |
| FDAMDD | 0.152 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.953 | Eye Corrosion | 0.976 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.959 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.268 | IGC50 | 5.331 |
| LC50FM | 4.344 | LC50DM | 6.067 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.108 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.011 | NR-Aromatase | 0.031 |
| NR-ER | 0.252 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.189 | SR-ARE | 0.103 |
| SR-ATAD5 | 0.623 | SR-HSE | 0.118 |
| SR-MMP | 0.01 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.