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

Introduction

CAS No. :	69984-73-2	MDL No. :	MFCD00063300
Formula :	C15H30O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFAPUKLCALRPLH-UXXRCYHCSA-N
M.W :	306.40	Pubchem ID :	155448
Synonyms :	n-Nonyl-β-D-glucopyranoside	Chemical Name :	(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-(nonyloxy)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	78.92
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.4 mg/ml ; 0.00457 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.0593 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	14.9 mg/ml ; 0.0485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.19

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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