Compound information
- Natural Products
- ZC783153
- Molecular Formula
- C11H14BrNO3
- Molecular Weight
- 287.015705408 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- DZFWFLKOLJXJBD-ZETCQYMHSA-N
- SMILES
- COc1cc(NC(=O)[C@H](C)Br)cc(OC)c1
- Source
- ZINC000032919978
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 | 2.766 |
| LogS | -3.441 | LogD | 2.735 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.001 |
| HIA | 0.97 | F20 % | 0.99 |
| F30 % | 0.962 | Caco-2 | -4.677 |
| MDCK | -4.76 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.531 | PPB | 80.195 |
| VD | 1.43 | Fu | 0.725 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.972 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.515 | CYP2B6 substrate | 0.546 |
| CYP2C19 inhibitor | 0.646 | CYP2C19 substrate | 0.918 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.555 |
| CYP2C9 substrate | 0.308 | CYP2D6 inhibitor | 0.465 |
| CYP2D6 substrate | 0.828 | CYP2E1 substrate | 0.425 |
| CYP3A4 inhibitor | 0.884 | CYP3A4 substrate | 0.722 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.832 | CL | 12.066 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.447 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.293 | Skin Sensitization | 0.489 |
| Carcinogenicity | 0.194 | Eye Corrosion | 0.886 |
| Eye Irritation | 0.909 | Respiratory Toxicity | 0.667 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.62 | IGC50 | 4.055 |
| LC50FM | 4.322 | LC50DM | 6.392 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.223 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.699 | NR-Aromatase | 0.252 |
| NR-ER | 0.449 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.22 | SR-ARE | 0.136 |
| SR-ATAD5 | 0.683 | SR-HSE | 0.089 |
| SR-MMP | 0.012 | SR-p53 | 0.176 |
Similar covalent drugs
No similar covalent drugs found for this compound.