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

Introduction

CAS No. :	6032-32-2	MDL No. :	MFCD06797143
Formula :	C13H18O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIXFVXJMCGPTRB-UJPOAAIJSA-N
M.W :	286.28	Pubchem ID :	80131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	67.08
TPSA :	108.61 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) :	-8.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	-0.73
Log Po/w (WLOGP) :	-1.13
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	-0.7
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	22.1 mg/ml ; 0.0771 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	24.1 mg/ml ; 0.0842 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	130.0 mg/ml ; 0.455 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.28

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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