Diethylene Glycol 2-Bromoethyl Methyl Ether

Introduction

CAS No. :	72593-77-2	MDL No. :	MFCD00956116
Formula :	C7H15BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCCCTXULXHJDLA-UHFFFAOYSA-N
M.W :	227.10	Pubchem ID :	13230355
Synonyms :		Chemical Name :	Diethylene Glycol 2-Bromoethyl Methyl Ether

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.89
TPSA :	27.69 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	24.2 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	64.3 mg/ml ; 0.283 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.379 mg/ml ; 0.00167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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