Compound information
- Natural Products
- ZC1080651
- Molecular Formula
- C10H11BrO
- Molecular Weight
- 225.999327072 g/mol
- Structure
-
- IUPAC Name
- 1-bromo-3-(p-tolyl)propan-2-one
- InChI
- InChI=1S/C10H11BrO/c1-8-2-4-9(5-3-8)6-10(12)7-11/h2-5H,6-7H2,1H3
- InChI Key
- LLGZHXMCSGSXOC-UHFFFAOYSA-N
- SMILES
- Cc1ccc(CC(=O)CBr)cc1
- Source
- ZINC000084199282
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.389 |
| LogS | -2.564 | LogD | 1.805 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.717 | Pgp substrate | 0.003 |
| HIA | 0.972 | F20 % | 0.989 |
| F30 % | 0.905 | Caco-2 | -4.328 |
| MDCK | -4.805 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.865 | PPB | 18.417 |
| VD | 1.518 | Fu | 0.092 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.817 | CYP1A2 substrate | 0.603 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.446 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.124 |
| CYP2C9 substrate | 0.039 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.761 | CYP2E1 substrate | 0.23 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 0.082 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.682 | CL | 11.62 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.367 | Rat Oral Acute Toxicity | 0.133 |
| FDAMDD | 0.165 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.981 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.728 | IGC50 | 5.457 |
| LC50FM | 5.08 | LC50DM | 5.949 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.077 | NR-AR-LBD | 0.612 |
| NR-AhR | 0.016 | NR-Aromatase | 0.035 |
| NR-ER | 0.246 | NR-ER-LBD | 0.247 |
| NR-PPAR-gamma | 0.752 | SR-ARE | 0.026 |
| SR-ATAD5 | 0.643 | SR-HSE | 0.144 |
| SR-MMP | 0.017 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.