3,6-Dihydro-2H-pyran-4-yl trifluoromethanesulfonate

Introduction

CAS No. :	188975-30-6	MDL No. :	MFCD09997709
Formula :	C6H7F3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXCAHEXKUMUTRF-UHFFFAOYSA-N
M.W :	232.18	Pubchem ID :	11356703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.69
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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	3.19 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.77 mg/ml ; 0.00761 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	11.1 mg/ml ; 0.048 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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