3-(2-(2-(2-Bromoethoxy)ethoxy)ethoxy)propanoic acid

Introduction

CAS No. :	782475-35-8	MDL No. :	MFCD22574820
Formula :	C9H17BrO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKWHCSUISPMYIJ-UHFFFAOYSA-N
M.W :	285.13	Pubchem ID :	60146221
Synonyms :		Chemical Name :	3-(2-(2-(2-Bromoethoxy)ethoxy)ethoxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.27
TPSA :	64.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	35.3 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	31.4 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.784 mg/ml ; 0.00275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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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