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[ CAS No. 113558-15-9 ] {[proInfo.proName]}

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Chemical Structure| 113558-15-9
Chemical Structure| 113558-15-9
Structure of 113558-15-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 113558-15-9 ]

CAS No. :113558-15-9 MDL No. :MFCD15071140
Formula : C27H30O10 Boiling Point : -
Linear Structure Formula :- InChI Key :NGMYNFJANBHLKA-LVKFHIPRSA-N
M.W : 514.52 Pubchem ID :5488822
Synonyms :
Icariside II
Chemical Name :5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Calculated chemistry of [ 113558-15-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.37
Num. rotatable bonds : 6
Num. H-bond acceptors : 10.0
Num. H-bond donors : 5.0
Molar Refractivity : 135.16
TPSA : 159.05 ?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 : Yes
Log Kp (skin permeation) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.56
Log Po/w (XLOGP3) : 3.47
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.14
Solubility : 0.00373 mg/ml ; 0.00000724 mol/l
Class : Moderately soluble
Log S (Ali) : -6.49
Solubility : 0.000166 mg/ml ; 0.000000322 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.0142 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.93

Safety of [ 113558-15-9 ]

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