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[ CAS No. 69984-73-2 ] {[proInfo.proName]}

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Chemical Structure| 69984-73-2
Chemical Structure| 69984-73-2
Structure of 69984-73-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 69984-73-2 ]

CAS No. :69984-73-2 MDL No. :MFCD00063300
Formula : C15H30O6 Boiling Point : -
Linear Structure Formula :- InChI Key :QFAPUKLCALRPLH-UXXRCYHCSA-N
M.W : 306.40 Pubchem ID :155448
Synonyms :
n-Nonyl-β-D-glucopyranoside
Chemical Name :(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(nonyloxy)tetrahydro-2H-pyran-3,4,5-triol

Calculated chemistry of [ 69984-73-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 78.92
TPSA : 99.38 ?2

Pharmacokinetics

GI absorption : High
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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.12
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 1.4 mg/ml ; 0.00457 mol/l
Class : Soluble
Log S (Ali) : -3.71
Solubility : 0.0593 mg/ml ; 0.000193 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.31
Solubility : 14.9 mg/ml ; 0.0485 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.19

Safety of [ 69984-73-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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