(S)-(((1-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonic acid dihydrate

Introduction

CAS No. :	149394-66-1	MDL No. :	MFCD16556167
Formula :	C8H18N3O8P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FPKARFMSZDBYQF-ILKKLZGPSA-N
M.W :	315.22	Pubchem ID :	60933
Synonyms :	(S)-HPMPC dihydrate;GS 0504 dihydrate;Cidofovir hydrate;HPMPC dihydrate	Chemical Name :	(S)-(((1-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonic acid dihydrate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	67.91
TPSA :	176.17 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) :	-11.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.89
Log Po/w (XLOGP3) :	-4.56
Log Po/w (WLOGP) :	-1.78
Log Po/w (MLOGP) :	-3.79
Log Po/w (SILICOS-IT) :	-2.41
Consensus Log Po/w :	-2.88

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	1.25
Solubility :	5640.0 mg/ml ; 17.9 mol/l
Class :	Highly soluble
Log S (Ali) :	1.48
Solubility :	9540.0 mg/ml ; 30.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.33
Solubility :	674.0 mg/ml ; 2.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.62

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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