147127-19-3 (S)-(((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid

Introduction

CAS No. :	147127-19-3	MDL No. :	MFCD21604708
Formula :	C9H14N5O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGOIRFVFHAKUTI-LURJTMIESA-N
M.W :	287.21	Pubchem ID :	122767
Synonyms :	(S)-TDF;(S)-PMPA;(S)-GS 1278	Chemical Name :	(S)-(((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) :	0.33
Log Po/w (XLOGP3) :	-1.6
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-1.89
Log Po/w (SILICOS-IT) :	-1.93
Consensus Log Po/w :	-1.03

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:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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