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CAS No. : | 80154-34-3 | MDL No. : | MFCD00210992 |
Formula : | C13H16O7 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OLZAGZCCJJBKNZ-SYLRKERUSA-N |
M.W : | 284.26 | Pubchem ID : | 12896796 |
Synonyms : |
Helicide;Helicidum;4-formylphenyl-O-β-d-allopyranoside;4-Formylphenyl-β-D-allopyranoside
|
Chemical Name : | 4-(((2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde |
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 65.97 |
TPSA : | 116.45 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.68 cm/s |
Log Po/w (iLOGP) : | 1.81 |
Log Po/w (XLOGP3) : | -0.91 |
Log Po/w (WLOGP) : | -1.32 |
Log Po/w (MLOGP) : | -1.57 |
Log Po/w (SILICOS-IT) : | -0.55 |
Consensus Log Po/w : | -0.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.99 |
Solubility : | 29.3 mg/ml ; 0.103 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.05 |
Solubility : | 25.2 mg/ml ; 0.0886 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.16 |
Solubility : | 195.0 mg/ml ; 0.687 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.99 |
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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 32% 2: 63% | With sulfuric acid In water for 6h; structure explanation; hydrolysis, also with Emulsin; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
9.8 mg | With water; sodium hydroxide at 20℃; for 2h; |
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