((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonic acid

Introduction

CAS No. :	106941-25-7	MDL No. :	MFCD00866943
Formula :	C8H12N5O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUPKOOSCJHTBAH-UHFFFAOYSA-N
M.W :	273.19	Pubchem ID :	60172
Synonyms :	GS-0393;PMEA	Chemical Name :	((2-(6-Amino-9H-purin-9-yl)ethoxy)methyl)phosphonic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.68
TPSA :	146.19 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) :	-9.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.09
Log Po/w (XLOGP3) :	-2.03
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	-1.8
Log Po/w (SILICOS-IT) :	-2.08
Consensus Log Po/w :	-1.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.29
Solubility :	139.0 mg/ml ; 0.507 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	83.5 mg/ml ; 0.306 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	42.8 mg/ml ; 0.157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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