((2R,3S,4S,5R)-5-(6-Amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydroge

Introduction

CAS No. :	75607-67-9	MDL No. :	MFCD00866418
Formula :	C10H13FN5O7P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GIUYCYHIANZCFB-FJFJXFQQSA-N
M.W :	365.21	Pubchem ID :	30751
Synonyms :	NSC 118218 phosphate;F-ara-AMP;NSC 328002;NSC 312887;F-ara-A Phosphate	Chemical Name :	((2R,3S,4S,5R)-5-(6-Amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	11.0
Num. H-bond donors :	5.0
Molar Refractivity :	73.54
TPSA :	195.88 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) :	-10.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.12
Log Po/w (XLOGP3) :	-2.45
Log Po/w (WLOGP) :	-1.62
Log Po/w (MLOGP) :	-2.65
Log Po/w (SILICOS-IT) :	-3.08
Consensus Log Po/w :	-1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	97.3 mg/ml ; 0.266 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	27.6 mg/ml ; 0.0755 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.0
Solubility :	3640.0 mg/ml ; 9.95 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P263-P260-P270-P202-P201-P264-P280-P308+P313-P301+P312+P330-P405	UN#:	N/A
Hazard Statements:	H302-H361-H362-H373	Packing Group:	N/A
GHS Pictogram:

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