Compound information
- Natural Products
- ZC1089651
- Molecular Formula
- C12H13FO2
- Molecular Weight
- 208.089957876 g/mol
- Structure
-
- IUPAC Name
- 1-(4-fluorophenyl)-4-methyl-pentane-1,3-dione
- InChI
- InChI=1S/C12H13FO2/c1-8(2)11(14)7-12(15)9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3
- InChI Key
- LAOUURGVXFCRDD-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)CC(=O)c1ccc(F)cc1
- Source
- ZINC000034238148
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.425 |
| LogS | -3.081 | LogD | 1.802 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.186 | Pgp substrate | 0.02 |
| HIA | 0.972 | F20 % | 0.991 |
| F30 % | 0.975 | Caco-2 | -4.623 |
| MDCK | -4.541 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 37.529 |
| VD | 1.72 | Fu | 0.779 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.436 |
| CYP2A6 substrate | 0.614 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.615 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.747 | CYP2C9 inhibitor | 0.306 |
| CYP2C9 substrate | 0.891 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.128 | CYP2E1 substrate | 0.237 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.788 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.819 | CL | 8.897 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.053 | Rat Oral Acute Toxicity | 0.577 |
| FDAMDD | 0.053 | Skin Sensitization | 0.008 |
| Carcinogenicity | 0.865 | Eye Corrosion | 0.102 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.029 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.644 | IGC50 | 3.231 |
| LC50FM | 4.565 | LC50DM | 4.589 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.098 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.111 | NR-Aromatase | 0.037 |
| NR-ER | 0.482 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.606 | SR-ARE | 0.057 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.063 |
| SR-MMP | 0.661 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.