7252-83-7|2-Bromo-1,1-dimethoxyethane

Introduction

CAS No. :	7252-83-7	MDL No. :	MFCD00000213
Formula :	C4H9BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FUSFWUFSEJXMRQ-UHFFFAOYSA-N
M.W :	169.02	Pubchem ID :	81672
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.38
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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	10.1 mg/ml ; 0.0595 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	25.5 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	6.22 mg/ml ; 0.0368 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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