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CAS No. : | 10284-63-6 | MDL No. : | MFCD00216659 |
Formula : | C7H14O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DSCFFEYYQKSRSV-FEPQRWDDSA-N |
M.W : | 194.18 | Pubchem ID : | 164619 |
Synonyms : |
D-Pinitol
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 5.0 |
Molar Refractivity : | 40.54 |
TPSA : | 110.38 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -9.74 cm/s |
Log Po/w (iLOGP) : | 0.55 |
Log Po/w (XLOGP3) : | -3.17 |
Log Po/w (WLOGP) : | -3.18 |
Log Po/w (MLOGP) : | -2.81 |
Log Po/w (SILICOS-IT) : | -2.5 |
Consensus Log Po/w : | -2.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 1.02 |
Solubility : | 2030.0 mg/ml ; 10.5 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.42 |
Solubility : | 5110.0 mg/ml ; 26.3 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 2.58 |
Solubility : | 73700.0 mg/ml ; 379.0 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.76 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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.