2-Bromoethyl trifluoromethanesulfonate

Introduction

CAS No. :	103935-47-3	MDL No. :	MFCD11656439
Formula :	C3H4BrF3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KENPFZUYYWVXNW-UHFFFAOYSA-N
M.W :	257.03	Pubchem ID :	10923169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.65
TPSA :	51.75 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.66 mg/ml ; 0.00645 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.23 mg/ml ; 0.0048 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	2.05 mg/ml ; 0.00798 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	2927
Hazard Statements:	H301+H311+H331-H314	Packing Group:	Ⅱ
GHS Pictogram:

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