Sodium 2-((hydroxymethyl)amino)acetate

Introduction

CAS No. :	70161-44-3	MDL No. :	MFCD04307769
Formula :	C3H6NNaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CITBNDNUEPMTFC-UHFFFAOYSA-M
M.W :	127.07	Pubchem ID :	23664641
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	20.33
TPSA :	72.39 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) :	-9.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-14.06
Log Po/w (XLOGP3) :	-3.73
Log Po/w (WLOGP) :	-2.72
Log Po/w (MLOGP) :	-3.51
Log Po/w (SILICOS-IT) :	-1.22
Consensus Log Po/w :	-5.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.92
Solubility :	10600.0 mg/ml ; 83.2 mol/l
Class :	Highly soluble
Log S (Ali) :	2.8
Solubility :	80000.0 mg/ml ; 630.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.53
Solubility :	431.0 mg/ml ; 3.39 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
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