Compound information
- Natural Products
- NACP20196
- Molecular Formula
- C10H10O2
- Molecular Weight
- 162.06807956 g/mol
- Structure
-
- IUPAC Name
- 1-phenylbutane-1,3-dione
- InChI
- InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
- InChI Key
- CVBUKMMMRLOKQR-UHFFFAOYSA-N
- SMILES
- O=C(C=1C=CC=CC1)CC(=O)C
- CAS
- 93-91-4
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0326732
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 | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.08 |
| LogS | -2.061 | LogD | 0.97 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.147 | Pgp substrate | 0.007 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.964 | Caco-2 | -4.409 |
| MDCK | -4.472 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 41.632 |
| VD | 0.67 | Fu | 0.339 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.354 | CYP1A2 substrate | 0.4 |
| CYP2A6 substrate | 0.716 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.16 | CYP2C19 substrate | 0.794 |
| CYP2C8 substrate | 0.611 | CYP2C9 inhibitor | 0.063 |
| CYP2C9 substrate | 0.04 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.277 | CYP2E1 substrate | 0.373 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.048 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.886 | CL | 8.149 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.327 |
| FDAMDD | 0.135 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.392 | Eye Corrosion | 0.966 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.34 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.24 | IGC50 | 3.444 |
| LC50FM | 4.354 | LC50DM | 3.387 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.116 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.01 | NR-Aromatase | 0.04 |
| NR-ER | 0.325 | NR-ER-LBD | 0.249 |
| NR-PPAR-gamma | 0.294 | SR-ARE | 0.033 |
| SR-ATAD5 | 0.359 | SR-HSE | 0.057 |
| SR-MMP | 0.015 | SR-p53 | 0.011 |
Similar covalent drugs
No similar covalent drugs found for this compound.