2-(Bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)propane-1,3-diol hydrochloride

Introduction

CAS No. :	124763-51-5	MDL No. :	MFCD00171252
Formula :	C8H20ClNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEYRVLHAMHQVTC-UHFFFAOYSA-N
M.W :	245.70	Pubchem ID :	16219041
Synonyms :	Bis-Tris hydrochloride	Chemical Name :	2-(Bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)propane-1,3-diol hydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	56.28
TPSA :	104.39 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) :	-9.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.47
Log Po/w (WLOGP) :	-2.21
Log Po/w (MLOGP) :	-1.76
Log Po/w (SILICOS-IT) :	-1.42
Consensus Log Po/w :	-1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.72
Solubility :	1290.0 mg/ml ; 5.26 mol/l
Class :	Highly soluble
Log S (Ali) :	0.82
Solubility :	1620.0 mg/ml ; 6.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.77
Solubility :	1440.0 mg/ml ; 5.87 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.66

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

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