Cyclopropyl trifluoromethanesulfonate

Introduction

CAS No. :	25354-42-1	MDL No. :	MFCD23703004
Formula :	C4H5F3O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HPINOIDASKKAQT-UHFFFAOYSA-N
M.W :	190.14	Pubchem ID :	13410806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.47
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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.71 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	1.51 mg/ml ; 0.00792 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	17.6 mg/ml ; 0.0925 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P403+P235	UN#:	2924
Hazard Statements:	H225-H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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