(3R,4S,5S)-Tetrahydro-2H-pyran-2,3,4,5-tetraol

Introduction

CAS No. :	87-72-9	MDL No. :	MFCD00006609
Formula :	C5H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	150.13	Pubchem ID :	-
Synonyms :		Chemical Name :	(3R,4S,5S)-Tetrahydro-2H-pyran-2,3,4,5-tetraol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	29.77
TPSA :	90.15 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	-3.02
Log Po/w (WLOGP) :	-2.58
Log Po/w (MLOGP) :	-2.32
Log Po/w (SILICOS-IT) :	-1.7
Consensus Log Po/w :	-1.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.13
Solubility :	2030.0 mg/ml ; 13.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.69
Solubility :	7340.0 mg/ml ; 48.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.23
Solubility :	25600.0 mg/ml ; 171.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.8

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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