88016-31-3 Methyl 2-(((trifluoromethyl)sulfonyl)oxy)acetate

Introduction

CAS No. :	88016-31-3	MDL No. :	MFCD23134700
Formula :	C4H5F3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPYPHCLFWPCGAU-UHFFFAOYSA-N
M.W :	222.14	Pubchem ID :	11229773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.87
TPSA :	78.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	9.29 mg/ml ; 0.0418 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	2.22 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	26.6 mg/ml ; 0.12 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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