(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-3,4,5-triol

Introduction

CAS No. :	10338-51-9	MDL No. :	MFCD00210553
Formula :	C14H20O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	300.30	Pubchem ID :	-
Synonyms :	Rhodioloside	Chemical Name :	(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	71.78
TPSA :	119.61 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	-1.05
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-1.22
Log Po/w (SILICOS-IT) :	-0.48
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	36.0 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	31.9 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	108.0 mg/ml ; 0.361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.26

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

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