(R)-(((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid

Introduction

CAS No. :	147127-20-6	MDL No. :	MFCD00943794
Formula :	C9H14N5O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGOIRFVFHAKUTI-ZCFIWIBFSA-N
M.W :	287.21	Pubchem ID :	464205
Synonyms :	GS 1278;PMPA;TDF;(R)-PMPA;GS-1275	Chemical Name :	(R)-(((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.48
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) :	-9.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.41
Log Po/w (XLOGP3) :	-1.6
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-2.3
Log Po/w (SILICOS-IT) :	-1.93
Consensus Log Po/w :	-1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	66.8 mg/ml ; 0.233 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	31.4 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	42.4 mg/ml ; 0.148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.39

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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