Compound information
- Natural Products
- ZC738916
- Molecular Formula
- C9H10BrNO
- Molecular Weight
- 226.99457604 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-bromo-N-phenyl-propanamide
- InChI
- InChI=1S/C9H10BrNO/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)/t7-/m0/s1
- InChI Key
- OPPUMGDCQYPOSM-ZETCQYMHSA-N
- SMILES
- C[C@H](Br)C(=O)Nc1ccccc1
- Source
- ZINC000000163719
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.344 |
| LogS | -2.809 | LogD | 2.423 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.967 | Caco-2 | -4.62 |
| MDCK | -4.635 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.936 | PPB | 59.402 |
| VD | 1.124 | Fu | 0.43 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.858 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.866 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.344 | CYP2C19 substrate | 0.925 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.491 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.555 | CYP2E1 substrate | 0.704 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.698 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.695 | CL | 11.369 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.851 | Rat Oral Acute Toxicity | 0.297 |
| FDAMDD | 0.028 | Skin Sensitization | 0.815 |
| Carcinogenicity | 0.703 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.928 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.866 | IGC50 | 3.401 |
| LC50FM | 4.133 | LC50DM | 4.775 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.128 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.533 | NR-Aromatase | 0.071 |
| NR-ER | 0.384 | NR-ER-LBD | 0.344 |
| NR-PPAR-gamma | 0.41 | SR-ARE | 0.05 |
| SR-ATAD5 | 0.556 | SR-HSE | 0.101 |
| SR-MMP | 0.019 | SR-p53 | 0.059 |
Similar covalent drugs
No similar covalent drugs found for this compound.