2-Bromoethyl acetate

Introduction

CAS No. :	927-68-4	MDL No. :	MFCD00000235
Formula :	C4H7BrO2	Boiling Point :	-
Linear Structure Formula :	BrCH2CH2OCOCH3	InChI Key :	RGHQKFQZGLKBCF-UHFFFAOYSA-N
M.W :	167.00	Pubchem ID :	13564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.5
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	7.01 mg/ml ; 0.042 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	9.28 mg/ml ; 0.0555 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	4.09 mg/ml ; 0.0245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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