2969-81-5|Ethyl 4-bromobutyrate

Introduction

CAS No. :	2969-81-5	MDL No. :	MFCD00000259
Formula :	C6H11BrO2	Boiling Point :	No data available
Linear Structure Formula :	C2H5OOC(CH2)3Br	InChI Key :	XBPOBCXHALHJFP-UHFFFAOYSA-N
M.W :	195.05	Pubchem ID :	76300
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.11
TPSA :	26.3 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.47 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.76 mg/ml ; 0.00904 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.723 mg/ml ; 0.00371 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	1760
Hazard Statements:	H227-H314	Packing Group:	Ⅲ
GHS Pictogram:

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