Compound information
- Natural Products
- ZC2083815
- Molecular Formula
- C13H15BrO2
- Molecular Weight
- 282.02554182 g/mol
- Structure
-
- IUPAC Name
- 1-(4-bromophenyl)-5-methyl-hexane-1,4-dione
- InChI
- InChI=1S/C13H15BrO2/c1-9(2)12(15)7-8-13(16)10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3
- InChI Key
- YAHZUTJCTQJXAO-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)CCC(=O)c1ccc(Br)cc1
- Source
- ZINC000085347811
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.055 |
| LogS | -3.53 | LogD | 2.748 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.974 | Pgp substrate | 0.095 |
| HIA | 0.97 | F20 % | 0.99 |
| F30 % | 0.981 | Caco-2 | -4.564 |
| MDCK | -4.327 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.937 | PPB | 52.063 |
| VD | 1.108 | Fu | 1.328 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.382 |
| CYP2A6 substrate | 0.456 | CYP2B6 substrate | 0.555 |
| CYP2C19 inhibitor | 0.881 | CYP2C19 substrate | 0.699 |
| CYP2C8 substrate | 0.714 | CYP2C9 inhibitor | 0.694 |
| CYP2C9 substrate | 0.453 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.069 | CYP2E1 substrate | 0.086 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.792 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.841 | CL | 5.276 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.978 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.534 |
| FDAMDD | 0.186 | Skin Sensitization | 0.539 |
| Carcinogenicity | 0.556 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.84 | Respiratory Toxicity | 0.075 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.389 | IGC50 | 3.619 |
| LC50FM | 4.343 | LC50DM | 4.874 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.091 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.038 | NR-Aromatase | 0.033 |
| NR-ER | 0.593 | NR-ER-LBD | 0.415 |
| NR-PPAR-gamma | 0.536 | SR-ARE | 0.073 |
| SR-ATAD5 | 0.463 | SR-HSE | 0.138 |
| SR-MMP | 0.019 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.