2-[2-(2-Propynyloxy)ethoxy]ethanol

Introduction

CAS No. :	7218-43-1	MDL No. :	MFCD00053353
Formula :	C7H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUSDTFBXUYBZJD-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	81639
Synonyms :		Chemical Name :	2-[2-(2-Propynyloxy)ethoxy]ethanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.26
TPSA :	38.69 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) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	-0.64
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.07
Solubility :	168.0 mg/ml ; 1.16 mol/l
Class :	Highly soluble
Log S (Ali) :	0.3
Solubility :	288.0 mg/ml ; 2.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	19.5 mg/ml ; 0.135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

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