Oxetan-3-yl trifluoromethanesulfonate

Introduction

CAS No. :	1379585-89-3	MDL No. :	MFCD24842918
Formula :	C4H5F3O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GKYAMYAOSBOCEW-UHFFFAOYSA-N
M.W :	206.14	Pubchem ID :	71758543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.55
TPSA :	60.98 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	0.63
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) :	-1.27
Solubility :	11.2 mg/ml ; 0.0541 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	8.16 mg/ml ; 0.0396 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	34.4 mg/ml ; 0.167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3265
Hazard Statements:	H302-H312-H332-H335-H314-H227	Packing Group:	Ⅱ
GHS Pictogram:

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