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[ CAS No. 10022-13-6 ] {[proInfo.proName]}

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Chemical Structure| 10022-13-6
Chemical Structure| 10022-13-6
Structure of 10022-13-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 10022-13-6 ]

CAS No. :10022-13-6 MDL No. :MFCD00080781
Formula : C22H23NO11 Boiling Point : -
Linear Structure Formula :- InChI Key :DUXJAHFLYZUOPT-ACMVSEJYSA-N
M.W : 477.42 Pubchem ID :2728904
Synonyms :
Chemical Name :1,3,4,6-Tetra-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranose

Calculated chemistry of [ 10022-13-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 10
Num. H-bond acceptors : 11.0
Num. H-bond donors : 0.0
Molar Refractivity : 113.32
TPSA : 151.81 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.18
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : -0.02
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 1.0

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.59
Solubility : 1.22 mg/ml ; 0.00256 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.257 mg/ml ; 0.000539 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.6
Solubility : 1.21 mg/ml ; 0.00254 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.69

Safety of [ 10022-13-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:
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