N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic Acid

Introduction

CAS No. :	7365-44-8	MDL No. :	MFCD00007532
Formula :	C6H15NO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOCBASBOOFNAJA-UHFFFAOYSA-N
M.W :	229.25	Pubchem ID :	81831
Synonyms :		Chemical Name :	N-Tris(hydroxymethyl)methyl-2-aminoethanesulfonic Acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	47.82
TPSA :	135.47 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-11.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.36
Log Po/w (XLOGP3) :	-5.77
Log Po/w (WLOGP) :	-1.74
Log Po/w (MLOGP) :	-2.2
Log Po/w (SILICOS-IT) :	-2.06
Consensus Log Po/w :	-2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.84
Solubility :	157000.0 mg/ml ; 685.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.59
Solubility :	895000.0 mg/ml ; 3900.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.36
Solubility :	528.0 mg/ml ; 2.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine