3-Aminopropane-1-sulfonic acid

Introduction

CAS No. :	3687-18-1	MDL No. :	MFCD00008225
Formula :	C3H9NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNKZJIOFVMKAOJ-UHFFFAOYSA-N
M.W :	139.17	Pubchem ID :	1646
Synonyms :	Tramiprosate;Homotaurine;Tramiprosate, Tramiprosate Na, Tramiprosate sodium, Alzhemed, Homotaurine, NC-758, NC 758, NC758;3-Sulfopropylamine;NSC 77071;NC 758;NC 531;Alzhemed	Chemical Name :	3-Aminopropane-1-sulfonic 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 :	29.78
TPSA :	88.77 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) :	-0.14
Log Po/w (XLOGP3) :	-3.75
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	-1.18
Consensus Log Po/w :	-1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.86
Solubility :	10000.0 mg/ml ; 72.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.48
Solubility :	41600.0 mg/ml ; 299.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	122.0 mg/ml ; 0.875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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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