2-Hydroxy-1,2,3-propanetricarboxylic acid triammonium salt

Introduction

CAS No. :	3458-72-8	MDL No. :	MFCD00036406
Formula :	C6H17N3O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YWYZEGXAUVWDED-UHFFFAOYSA-N
M.W :	243.22	Pubchem ID :	18954
Synonyms :	Triammonium citrate	Chemical Name :	2-Hydroxy-1,2,3-propanetricarboxylic acid triammonium salt

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	49.6
TPSA :	140.62 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-15.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-10.75
Log Po/w (WLOGP) :	-4.12
Log Po/w (MLOGP) :	-14.87
Log Po/w (SILICOS-IT) :	-1.6
Consensus Log Po/w :	-6.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	5.75
Solubility :	138000000.0 mg/ml ; 568000.0 mol/l
Class :	Highly soluble
Log S (Ali) :	8.65
Solubility :	109000000000.0 mg/ml ; 448000000.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.71
Solubility :	12500.0 mg/ml ; 51.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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:

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