(2R,3R,4R)-2-(Hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol

Introduction

CAS No. :	21193-75-9	MDL No. :	MFCD00038067
Formula :	C6H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVECGMZCTULTIS-HSUXUTPPSA-N
M.W :	146.14	Pubchem ID :	2734735
Synonyms :		Chemical Name :	(2R,3R,4R)-2-(Hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.94
TPSA :	69.92 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) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-1.0
Log Po/w (WLOGP) :	-1.39
Log Po/w (MLOGP) :	-1.66
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	-0.76

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.05
Solubility :	130.0 mg/ml ; 0.891 mol/l
Class :	Very soluble
Log S (Ali) :	0.02
Solubility :	152.0 mg/ml ; 1.04 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.49
Solubility :	4550.0 mg/ml ; 31.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.99

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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