Sabinene hydrate
| Molecular & Flavor Profile | |
|---|---|
| Common name: | Sabinene hydrate |
| IUPAC name: | (1R,4R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol |
| SMILES: | CC(C)C12CCC(C1C2)(C)O |
| CAS: | 15537-55-0 |
| Flavor Profile: | balsam, balsamic |
| FEMA Flavor Profile: | Not Available |
| FEMA Number: | Not Available |
| Taste: | Not Available |
| Odor: | Not Available |
| Functional Groups: | hydroxy compound, alcohol, tertiary alcohol |
Physicochemical Properties
- Molecular weight: 154.253 g/mol
- HBD count: 1
- HBA count: 1
- Number of rotatable bonds: 1
- Complexity: 187.0
- Topological Polor Surface Area: 20.2 A^2
- Monoisotopic Mass: 154.136 g/mol
- Exact Mass: 154.136 g/mol
- XlogP: 2.1
- 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/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1
- Volume 3D: 132.4
Nomenclature
- Common name: Sabinene hydrate
- IUPAC name: (1R,4R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol
- CAS numbers: 15537-55-0
- SMILES: CC(C)C12CCC(C1C2)(C)O
- InChI: InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1
Description
- Flavor profile: balsam, balsamic
- FooDB flavor profile: balsam, balsamic
- Functional groups: hydroxy compound, alcohol, tertiary alcohol
- Bitter compound: No
Composition
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Number of atoms: 11
ADMET Properties
- ADMET Solubility: -2.207
- ADMET Solubility Level: 3.0
- ADMET BBB: 0.106
- ADMET BBB Level: 1.0
- ADMET EXT Hepatotoxic: -2.80998
- ADMET EXT Hepatotoxic prediction md: True
- ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
- ADMET EXT Hepatotoxic applicability md: 7.473660000000001
- ADMET EXT Hepatotoxic applicability mdpvalue: 0.973557
- ADMET Absorption Level: 0.0
- ADMET EXT PPB: -3.20424
- ADMET EXT PPB prediction: False
- ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
- ADMET EXT PPB applicability md: 6.952030000000001
- ADMET EXT PPB applicability mdpvalue: 1.0
- ADMET unknown AlogP98: 0.0
- ADMET AlogP98: 1.906
- ADMET PSA 2D: 20.815
2D/3D Properties
- Number of atoms: 11
- Molecular formula: C10H18O
- Molecular composition: C: 0.779, H: 0.118, O: 0.104
- Molecular mass: 154.136 g/mol
- Energy: 62.91 Kcal/M
- AlogP: 1.906
- LogD: 1.906
- Molecular Solubilty: -2.22
- 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: 1
- Number of H donor lipinski: 1
- Number of H bonds: 0
- Number of rings: 2
- Surface area(SA): 184.03 A^2
- Molecular SASA(Solvent accessible SA): 310.32099999999997 A^2
- Radius of gyration: 1.5402200000000001 A
- Molecular 3D SASA: 313.149 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.