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[ CAS No. 18968-05-3 ] {[proInfo.proName]}

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Chemical Structure| 18968-05-3
Chemical Structure| 18968-05-3
Structure of 18968-05-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 18968-05-3 ]

CAS No. :18968-05-3 MDL No. :MFCD00012354
Formula : C14H20O10 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SHBHJRVMGYVXKK-XVIXHAIJSA-N
M.W : 348.30 Pubchem ID :7269409
Synonyms :
Chemical Name :(2S,3S,4R,5R,6R)-6-(Acetoxymethyl)-3-hydroxytetrahydro-2H-pyran-2,4,5-triyl triacetate

Calculated chemistry of [ 18968-05-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 9
Num. H-bond acceptors : 10.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.68
TPSA : 134.66 ?2

Pharmacokinetics

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) : -8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 0.06
Log Po/w (WLOGP) : -0.94
Log Po/w (MLOGP) : -1.07
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : -0.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.44
Solubility : 12.6 mg/ml ; 0.036 mol/l
Class : Very soluble
Log S (Ali) : -2.44
Solubility : 1.26 mg/ml ; 0.00362 mol/l
Class : Soluble
Log S (SILICOS-IT) : 0.05
Solubility : 387.0 mg/ml ; 1.11 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.6

Safety of [ 18968-05-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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