1-Bromo-2,2-dimethoxypropane

Introduction

CAS No. :	126-38-5	MDL No. :	MFCD00000208
Formula :	C5H11BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SGTITUFGCGGICE-UHFFFAOYSA-N
M.W :	183.04	Pubchem ID :	67175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	36.23
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	6.77 mg/ml ; 0.037 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	17.6 mg/ml ; 0.0959 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	2.72 mg/ml ; 0.0149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3271
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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