3-Morpholinopropane-1-sulfonic acid

Introduction

CAS No. :	1132-61-2	MDL No. :	MFCD00006183
Formula :	C7H15NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVLFYONBTKHTER-UHFFFAOYSA-N
M.W :	209.26	Pubchem ID :	70807
Synonyms :		Chemical Name :	3-Morpholinopropane-1-sulfonic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.08
TPSA :	75.22 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) :	-9.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	-3.15
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	-0.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.11
Solubility :	2700.0 mg/ml ; 12.9 mol/l
Class :	Highly soluble
Log S (Ali) :	2.14
Solubility :	28700.0 mg/ml ; 137.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	48.3 mg/ml ; 0.231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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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