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

Introduction

CAS No. :	113852-37-2	MDL No. :	MFCD00866936
Formula :	C8H14N3O6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWFCHDSQECPREK-LURJTMIESA-N
M.W :	279.19	Pubchem ID :	60613
Synonyms :	GS 0504;HPMPC;(S)-1-(3-hydroxy-2-phosphonylmethoxypropyl)cytosine;(S)-HPMPC	Chemical Name :	(S)-(((1-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl)oxy)methyl)phosphonic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	61.82
TPSA :	157.71 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) :	-10.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.6
Log Po/w (XLOGP3) :	-3.61
Log Po/w (WLOGP) :	-1.65
Log Po/w (MLOGP) :	-2.25
Log Po/w (SILICOS-IT) :	-2.41
Consensus Log Po/w :	-2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.85
Solubility :	1990.0 mg/ml ; 7.12 mol/l
Class :	Highly soluble
Log S (Ali) :	0.88
Solubility :	2130.0 mg/ml ; 7.64 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.33
Solubility :	597.0 mg/ml ; 2.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.41

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310-P302+P352-P321-P330-P332+P313-P362-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H350-H360	Packing Group:	Ⅲ
GHS Pictogram:

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