Compound information
- Natural Products
- ZC1327998
- Molecular Formula
- C11H11BrO
- Molecular Weight
- 237.999327072 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)-2-cyclopropyl-ethanone
- InChI
- InChI=1S/C11H11BrO/c12-10-5-3-9(4-6-10)11(13)7-8-1-2-8/h3-6,8H,1-2,7H2
- InChI Key
- ITZWSKHGIOCJIS-UHFFFAOYSA-N
- SMILES
- O=C(CC1CC1)c1ccc(Br)cc1
- Source
- ZINC000049729055
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 2 |
| 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 | 3.762 |
| LogS | -3.631 | LogD | 3.39 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.061 | Pgp substrate | 0.102 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -4.536 |
| MDCK | -4.521 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 87.529 |
| VD | 1.133 | Fu | 1.008 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.557 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.946 | CYP2C19 substrate | 0.767 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.335 |
| CYP2C9 substrate | 0.65 | CYP2D6 inhibitor | 0.185 |
| CYP2D6 substrate | 0.874 | CYP2E1 substrate | 0.42 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.272 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.465 | CL | 6.003 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.114 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.522 |
| FDAMDD | 0.229 | Skin Sensitization | 0.502 |
| Carcinogenicity | 0.608 | Eye Corrosion | 0.657 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.09 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.648 | IGC50 | 4.243 |
| LC50FM | 4.891 | LC50DM | 5.034 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.188 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.041 | NR-Aromatase | 0.035 |
| NR-ER | 0.503 | NR-ER-LBD | 0.477 |
| NR-PPAR-gamma | 0.368 | SR-ARE | 0.134 |
| SR-ATAD5 | 0.462 | SR-HSE | 0.306 |
| SR-MMP | 0.049 | SR-p53 | 0.074 |
Similar covalent drugs
No similar covalent drugs found for this compound.