2-Amino-2-(hydroxymethyl)propane-1,3-diol acetate salt

Introduction

CAS No. :	6850-28-8	MDL No. :	MFCD00038951
Formula :	C6H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PIEPQKCYPFFYMG-UHFFFAOYSA-N
M.W :	181.19	Pubchem ID :	16218782
Synonyms :	THAM acetate;Tris acetate;Tris(hydroxymethyl)aminomethane acetate	Chemical Name :	2-Amino-2-(hydroxymethyl)propane-1,3-diol acetate salt

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	41.07
TPSA :	124.01 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) :	-11.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	-5.37
Log Po/w (WLOGP) :	-2.25
Log Po/w (MLOGP) :	-2.1
Log Po/w (SILICOS-IT) :	-1.5
Consensus Log Po/w :	-1.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.62
Solubility :	75100.0 mg/ml ; 415.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.42
Solubility :	473000.0 mg/ml ; 2610.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.99
Solubility :	1760.0 mg/ml ; 9.73 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

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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