3-(2-Bromoethoxy)propanoic acid

Introduction

CAS No. :	1393330-33-0	MDL No. :	MFCD22574802
Formula :	C5H9BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REBYHCQUFPLTTH-UHFFFAOYSA-N
M.W :	197.03	Pubchem ID :	60146230
Synonyms :		Chemical Name :	3-(2-Bromoethoxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.88
TPSA :	46.53 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	22.3 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	25.9 mg/ml ; 0.131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	6.68 mg/ml ; 0.0339 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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