Compound information
- Natural Products
- ZC738846
- Molecular Formula
- C9H10BrNO
- Molecular Weight
- 226.99457604 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- OPPUMGDCQYPOSM-SSDOTTSWSA-N
- SMILES
- C[C@@H](Br)C(=O)Nc1ccccc1
- Source
- ZINC000000163720
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 | 2.29 |
| LogS | -2.516 | LogD | 2.281 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.101 | Pgp substrate | 0.003 |
| HIA | 0.96 | F20 % | 0.994 |
| F30 % | 0.972 | Caco-2 | -4.567 |
| MDCK | -4.539 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.816 | PPB | 63.352 |
| VD | 1.025 | Fu | 0.505 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.642 |
| CYP2A6 substrate | 0.862 | CYP2B6 substrate | 0.561 |
| CYP2C19 inhibitor | 0.685 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.683 | CYP2C9 inhibitor | 0.215 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.113 |
| CYP2D6 substrate | 0.156 | CYP2E1 substrate | 0.985 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.839 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.749 | CL | 10.809 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.574 | Rat Oral Acute Toxicity | 0.249 |
| FDAMDD | 0.034 | Skin Sensitization | 0.953 |
| Carcinogenicity | 0.214 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.916 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.331 | IGC50 | 3.007 |
| LC50FM | 4.155 | LC50DM | 4.297 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.121 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.143 | NR-Aromatase | 0.059 |
| NR-ER | 0.287 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.266 | SR-ARE | 0.057 |
| SR-ATAD5 | 0.424 | SR-HSE | 0.063 |
| SR-MMP | 0.014 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.