2-(2-(2-Chloroethoxy)ethoxy)ethanol

Introduction

CAS No. :	5197-62-6	MDL No. :	MFCD00002874
Formula :	C6H13ClO3	Boiling Point :	-
Linear Structure Formula :	H(OCH2CH2)3Cl	InChI Key :	KECMLGZOQMJIBM-UHFFFAOYSA-N
M.W :	168.62	Pubchem ID :	78871
Synonyms :		Chemical Name :	2-(2-(2-Chloroethoxy)ethoxy)ethanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.08
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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	101.0 mg/ml ; 0.6 mol/l
Class :	Very soluble
Log S (Ali) :	-0.03
Solubility :	157.0 mg/ml ; 0.93 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.82
Solubility :	2.53 mg/ml ; 0.015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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