2-((Tetrahydro-2H-pyran-2-yl)oxy)ethanol

Introduction

CAS No. :	2162-31-4	MDL No. :	MFCD00185588
Formula :	C7H14O3	Boiling Point :	-
Linear Structure Formula :	HOC2H5OC5H8O	InChI Key :	XDBZJXRPEKFIFR-UHFFFAOYSA-N
M.W :	146.18	Pubchem ID :	4166833
Synonyms :		Chemical Name :	2-((Tetrahydro-2H-pyran-2-yl)oxy)ethanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.98
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	28.4 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	34.0 mg/ml ; 0.233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	27.2 mg/ml ; 0.186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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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