(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(4-((E)-3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy)tetrahydr

Introduction

CAS No. :	118-34-3	MDL No. :	MFCD00016778
Formula :	C17H24O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJVXKWHHAMZTBY-GCPOEHJPSA-N
M.W :	372.37	Pubchem ID :	5316860
Synonyms :	Eleutheroside B;NSC 287441;Lilacin;Syringoside	Chemical Name :	(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(4-((E)-3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	89.63
TPSA :	138.07 Ų

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 :	No
Log Kp (skin permeation) :	-9.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	-1.31
Log Po/w (WLOGP) :	-1.22
Log Po/w (MLOGP) :	-1.59
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	34.6 mg/ml ; 0.0929 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	30.2 mg/ml ; 0.081 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	171.0 mg/ml ; 0.458 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.74

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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