Compound information
- Natural Products
- ZC783707
- Molecular Formula
- C11H14BrNO3
- Molecular Weight
- 287.015705408 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-bromo-N-(3,5-dimethoxyphenyl)propanamide
- InChI
- InChI=1S/C11H14BrNO3/c1-7(12)11(14)13-8-4-9(15-2)6-10(5-8)16-3/h4-7H,1-3H3,(H,13,14)/t7-/m1/s1
- InChI Key
- DZFWFLKOLJXJBD-SSDOTTSWSA-N
- SMILES
- COc1cc(NC(=O)[C@@H](C)Br)cc(OC)c1
- Source
- ZINC000032919976
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 47.56 Å2 | LogP | 2.681 |
| LogS | -3.102 | LogD | 2.683 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.083 | Pgp substrate | 0.001 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.964 | Caco-2 | -4.692 |
| MDCK | -4.717 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.704 | PPB | 79.446 |
| VD | 1.565 | Fu | 0.639 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.73 |
| CYP2A6 substrate | 0.461 | CYP2B6 substrate | 0.52 |
| CYP2C19 inhibitor | 0.864 | CYP2C19 substrate | 0.857 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.388 |
| CYP2C9 substrate | 0.09 | CYP2D6 inhibitor | 0.631 |
| CYP2D6 substrate | 0.732 | CYP2E1 substrate | 0.464 |
| CYP3A4 inhibitor | 0.966 | CYP3A4 substrate | 0.719 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.843 | CL | 11.59 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.135 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.371 | Skin Sensitization | 0.627 |
| Carcinogenicity | 0.082 | Eye Corrosion | 0.438 |
| Eye Irritation | 0.899 | Respiratory Toxicity | 0.522 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.489 | IGC50 | 3.625 |
| LC50FM | 4.437 | LC50DM | 5.353 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.305 | NR-Aromatase | 0.217 |
| NR-ER | 0.334 | NR-ER-LBD | 0.305 |
| NR-PPAR-gamma | 0.187 | SR-ARE | 0.22 |
| SR-ATAD5 | 0.565 | SR-HSE | 0.062 |
| SR-MMP | 0.01 | SR-p53 | 0.071 |
Similar covalent drugs
No similar covalent drugs found for this compound.