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CAS No. : | 77-54-3 | MDL No. : | MFCD00077764 |
Formula : | C17H28O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 264.40 | Pubchem ID : | - |
Synonyms : |
Cedranyl acetate;Cedrol acetate
|
Chemical Name : | (3R,3aS,6R,7R,8aS)-3,6,8,8-Tetramethyloctahydro-1H-3a,7-methanoazulen-6-yl acetate |
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.94 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 78.29 |
TPSA : | 26.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.88 cm/s |
Log Po/w (iLOGP) : | 3.39 |
Log Po/w (XLOGP3) : | 4.27 |
Log Po/w (WLOGP) : | 4.18 |
Log Po/w (MLOGP) : | 4.04 |
Log Po/w (SILICOS-IT) : | 3.83 |
Consensus Log Po/w : | 3.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.04 |
Solubility : | 0.0243 mg/ml ; 0.0000917 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.53 |
Solubility : | 0.00772 mg/ml ; 0.0000292 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.83 |
Solubility : | 0.0391 mg/ml ; 0.000148 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 4.58 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H315 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
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