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

Introduction

CAS No. :	367-93-1	MDL No. :	MFCD00063273
Formula :	C9H18O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPHPUYQFMNQIOC-NXRLNHOXSA-N
M.W :	238.30	Pubchem ID :	656894
Synonyms :		Chemical Name :	(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(isopropylthio)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	56.59
TPSA :	115.45 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) :	-8.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	-1.26
Log Po/w (WLOGP) :	-1.07
Log Po/w (MLOGP) :	-1.34
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	-0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	113.0 mg/ml ; 0.472 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	51.2 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.1
Solubility :	2990.0 mg/ml ; 12.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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