1-(Cyanomethyl)pyrrolidin-1-ium trifluoromethanesulfonate

Introduction

CAS No. :	573987-48-1	MDL No. :	MFCD23726589
Formula :	C7H11F3N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ONSASHBHHZNQQZ-UHFFFAOYSA-N
M.W :	260.23	Pubchem ID :	71306280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.16
TPSA :	93.81 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) :	-8.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	-1.42
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-3.91
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	-0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	97.4 mg/ml ; 0.374 mol/l
Class :	Very soluble
Log S (Ali) :	-0.05
Solubility :	233.0 mg/ml ; 0.896 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	46.0 mg/ml ; 0.177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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