107-68-6 2-(Methylamino)ethanesulfonic acid

Introduction

CAS No. :	107-68-6	MDL No. :	MFCD00014735
Formula :	C3H9NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUZRRICLUFMAQD-UHFFFAOYSA-N
M.W :	139.17	Pubchem ID :	7882
Synonyms :		Chemical Name :	2-(Methylamino)ethanesulfonic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.87
TPSA :	74.78 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) :	-9.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.2
Log Po/w (XLOGP3) :	-3.6
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	-1.12
Consensus Log Po/w :	-1.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.76
Solubility :	8070.0 mg/ml ; 58.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.61
Solubility :	57200.0 mg/ml ; 411.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	49.3 mg/ml ; 0.354 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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