alpha-Thujone
| Molecular & Flavor Profile | |
|---|---|
| Common name: | alpha-Thujone |
| IUPAC name: | (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one |
| SMILES: | CC1C2CC2(CC1=O)C(C)C |
| CAS: | 546-80-5, 59573-80-7 |
| Flavor Profile: | cedarleaf, bitter |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | carbonyl compound, ketone |
Physicochemical Properties
- Molecular weight: 152.237 g/mol
- HBD count: 0
- HBA count: 1
- Number of rotatable bonds: 1
- Complexity: 207.0
- Topological Polor Surface Area: 17.1 A^2
- Monoisotopic Mass: 152.12 g/mol
- Exact Mass: 152.12 g/mol
- XlogP: 2.3
- Charge: 0 C(coulomb)
- Heavy Atom Count: 11
- Atom Stereocenter Count: 3
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count: 0
- Bond Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently Bonded Unit Count: 1
- InChI: InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
- Volume 3D: 131.1
Nomenclature
- Common name: alpha-Thujone
- IUPAC name: (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
- CAS numbers: 546-80-5, 59573-80-7
- SMILES: CC1C2CC2(CC1=O)C(C)C
- InChI: InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
Composition
- Molecular formula: C10H16O
- Molecular composition: C: 0.789, H: 0.106, O: 0.105
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -2.85
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.163
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -6.754739999999999
- ADMET EXT Hepatotoxic prediction md: False
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 7.08288
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.993715
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -3.56144
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 7.32066
- ADMET EXT PPB applicability mdpvalue: 1.0
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 1.91
- ADMET PSA 2D: 17.3
2D/3D Properties
- Number of atoms: 11
- Molecular formula: C10H16O
- Molecular composition: C: 0.789, H: 0.106, O: 0.105
- Molecular mass: 152.12 g/mol
- Energy: 66.07 Kcal/M
- AlogP: 1.91
- LogD: 1.91
- Molecular Solubilty: -2.051
- Number of aromatic bonds: 0
- Number of aromatic rings: 0
- Number of H acceptor: 1
- Number of H acceptor lipinski: 1
- Number of H donor: 0
- Number of H donor lipinski: 0
- Number of H bonds: 0
- Number of rings: 2
- Surface area(SA): 173.66 A^2
- Molecular SASA(Solvent accessible SA): 307.934 A^2
- Radius of gyration: 1.49261 A
- Molecular 3D SASA: 316.64 A^2
Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.