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

Introduction

CAS No. :	6976-37-0	MDL No. :	MFCD00002853
Formula :	C8H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWMVSZAMULFTJU-UHFFFAOYSA-N
M.W :	209.24	Pubchem ID :	81462
Synonyms :		Chemical Name :	2-(Bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)propane-1,3-diol

Physicochemical Properties

Num. heavy atoms :	14
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 :	49.31
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) :	-9.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	-3.27
Log Po/w (WLOGP) :	-3.01
Log Po/w (MLOGP) :	-2.08
Log Po/w (SILICOS-IT) :	-1.42
Consensus Log Po/w :	-1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.45
Solubility :	5910.0 mg/ml ; 28.2 mol/l
Class :	Highly soluble
Log S (Ali) :	1.65
Solubility :	9340.0 mg/ml ; 44.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.77
Solubility :	1230.0 mg/ml ; 5.87 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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