2-(2-(Benzyloxy)ethoxy)ethanol

Introduction

CAS No. :	2050-25-1	MDL No. :	MFCD00029649
Formula :	C11H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJVNVNLFZQFJHU-UHFFFAOYSA-N
M.W :	196.24	Pubchem ID :	229722
Synonyms :		Chemical Name :	2-(2-(Benzyloxy)ethoxy)ethanol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.97
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	8.22 mg/ml ; 0.0419 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	14.5 mg/ml ; 0.0739 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0916 mg/ml ; 0.000467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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