1,2-Bis(2-chloroethoxy)ethane

Introduction

CAS No. :	112-26-5	MDL No. :	MFCD00000976
Formula :	C6H12Cl2O2	Boiling Point :	No data available
Linear Structure Formula :	ClCH2(CH2OCH2)2CH2Cl	InChI Key :	AGYUOJIYYGGHKV-UHFFFAOYSA-N
M.W :	187.06	Pubchem ID :	8171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.72
TPSA :	18.46 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	10.4 mg/ml ; 0.0555 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	14.1 mg/ml ; 0.0755 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.177 mg/ml ; 0.000948 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H312-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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