2-(Tetrahydro-2H-pyran-4-yl)ethanol

Introduction

CAS No. :	4677-18-3	MDL No. :	MFCD00129068
Formula :	C7H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XZXZZACRGBBWTQ-UHFFFAOYSA-N
M.W :	130.19	Pubchem ID :	17750944
Synonyms :		Chemical Name :	2-(Tetrahydro-2H-pyran-4-yl)ethanol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.9
TPSA :	29.46 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	19.2 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	26.7 mg/ml ; 0.205 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	13.8 mg/ml ; 0.106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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