(R)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide

Introduction

CAS No. :	1186049-30-8	MDL No. :	MFCD11656044
Formula :	C6H11F3N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RIWFUAUXWIEOTK-RXMQYKEDSA-N
M.W :	232.22	Pubchem ID :	70700475
Synonyms :		Chemical Name :	(R)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.52
TPSA :	66.58 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	8.6 mg/ml ; 0.037 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	5.39 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.91 mg/ml ; 0.0082 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3263
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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