Ethyl 2-bromobutanoate

Introduction

CAS No. :	533-68-6	MDL No. :	MFCD00000155
Formula :	C6H11BrO2	Boiling Point :	No data available
Linear Structure Formula :	CH3CH2OCOCHBrCH2CH3	InChI Key :	XIMFCGSNSKXPBO-UHFFFAOYSA-N
M.W :	195.05	Pubchem ID :	79039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.31 mg/ml ; 0.00674 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.801 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.71 mg/ml ; 0.00875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3265
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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