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

Introduction

CAS No. :	206184-49-8	MDL No. :	MFCD11519982
Formula :	C9H16N5O5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PINIEAOMWQJGBW-FYZOBXCZSA-N
M.W :	305.23	Pubchem ID :	21146529
Synonyms :	PMPA hydrate;GS 1278 hydrate	Chemical Name :	(R)-(((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid hydrate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	70.53
TPSA :	155.42 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) :	-9.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.24
Log Po/w (XLOGP3) :	-2.07
Log Po/w (WLOGP) :	-0.11
Log Po/w (MLOGP) :	-2.25
Log Po/w (SILICOS-IT) :	-1.93
Consensus Log Po/w :	-1.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	113.0 mg/ml ; 0.37 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	65.7 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	45.0 mg/ml ; 0.148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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