tert-Butyl 3-(2-(2-bromoethoxy)ethoxy)propanoate

Introduction

CAS No. :	1381861-91-1	MDL No. :	MFCD22574821
Formula :	C11H21BrO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOYAYHGUAATLSG-UHFFFAOYSA-N
M.W :	297.19	Pubchem ID :	60146219
Synonyms :		Chemical Name :	tert-Butyl 3-(2-(2-bromoethoxy)ethoxy)propanoate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.35
TPSA :	44.76 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	3.2 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	2.66 mg/ml ; 0.00896 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0873 mg/ml ; 0.000294 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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