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CAS No. : | 83-87-4 | MDL No. : | MFCD00080787 |
Formula : | C16H22O11 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LPTITAGPBXDDGR-IWQYDBTJSA-N |
M.W : | 390.34 | Pubchem ID : | 10293747 |
Synonyms : |
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.69 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 11.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 84.42 |
TPSA : | 140.73 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.23 cm/s |
Log Po/w (iLOGP) : | 3.07 |
Log Po/w (XLOGP3) : | 0.63 |
Log Po/w (WLOGP) : | -0.37 |
Log Po/w (MLOGP) : | -0.6 |
Log Po/w (SILICOS-IT) : | 0.03 |
Consensus Log Po/w : | 0.55 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.93 |
Solubility : | 4.58 mg/ml ; 0.0117 mol/l |
Class : | Very soluble |
Log S (Ali) : | -3.16 |
Solubility : | 0.27 mg/ml ; 0.000691 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -0.57 |
Solubility : | 104.0 mg/ml ; 0.267 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.79 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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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