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

Introduction

CAS No. :	29836-26-8	MDL No. :	MFCD00063288
Formula :	C14H28O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEGSGKPQLMEBJL-RKQHYHRCSA-N
M.W :	292.37	Pubchem ID :	62852
Synonyms :	n-Octylglucoside;BTB 11967	Chemical Name :	(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(octyloxy)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	74.12
TPSA :	99.38 Ų

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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	3.07 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-3.15
Solubility :	0.205 mg/ml ; 0.000703 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	35.6 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.08

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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