(1S,4aS,5R,7S)-7-Methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2

Introduction

CAS No. :	6926-08-5	MDL No. :	MFCD00017306
Formula :	C15H24O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	364.35	Pubchem ID :	-
Synonyms :		Chemical Name :	(1S,4aS,5R,7S)-7-Methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5,6,7,7a-tetrahydrocyclopenta[c]pyran-4a,5,7(1H)-triol

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	3
Num. H-bond acceptors :	10.0
Num. H-bond donors :	7.0
Molar Refractivity :	78.87
TPSA :	169.3 Ų

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 :	No
Log Kp (skin permeation) :	-10.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-3.27
Log Po/w (WLOGP) :	-3.46
Log Po/w (MLOGP) :	-2.96
Log Po/w (SILICOS-IT) :	-3.15
Consensus Log Po/w :	-2.28

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.16
Solubility :	526.0 mg/ml ; 1.44 mol/l
Class :	Highly soluble
Log S (Ali) :	0.29
Solubility :	705.0 mg/ml ; 1.94 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.91
Solubility :	295000.0 mg/ml ; 811.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.76

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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