Nitrilotriacetic acid trisodium salt monohydrate

Introduction

CAS No. :	18662-53-8	MDL No. :	MFCD00150789
Formula :	C6H8NNa3O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HERBOKBJKVUALN-UHFFFAOYSA-K
M.W :	275.10	Pubchem ID :	29194
Synonyms :		Chemical Name :	Nitrilotriacetic acid trisodium salt monohydrate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.39
TPSA :	132.86 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) :	-10.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-45.05
Log Po/w (XLOGP3) :	-3.71
Log Po/w (WLOGP) :	-5.53
Log Po/w (MLOGP) :	-2.27
Log Po/w (SILICOS-IT) :	-1.89
Consensus Log Po/w :	-11.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.19
Solubility :	4240.0 mg/ml ; 15.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.51
Solubility :	8870.0 mg/ml ; 32.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.45
Solubility :	7660.0 mg/ml ; 27.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P312+P330-P305+P351+P338	UN#:	2811
Hazard Statements:	H302-H319-H350	Packing Group:	Ⅲ
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