2-Amino-9-(((1,3-dihydroxypropan-2-yl)oxy)methyl)-1H-purin-6(9H)-one

Introduction

CAS No. :	82410-32-0	MDL No. :	MFCD00870588
Formula :	C9H13N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRSCQMHQWWYFCW-UHFFFAOYSA-N
M.W :	255.23	Pubchem ID :	135398740
Synonyms :	BW 759;2'-Nor-2'-deoxyguanosine;2'-Nor-2'-deoxyguanosine, BW 759, Ganciclovir;RS-21592	Chemical Name :	2-Amino-9-(((1,3-dihydroxypropan-2-yl)oxy)methyl)-1H-purin-6(9H)-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	61.64
TPSA :	139.28 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) :	-9.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.16
Log Po/w (XLOGP3) :	-1.66
Log Po/w (WLOGP) :	-2.11
Log Po/w (MLOGP) :	-1.48
Log Po/w (SILICOS-IT) :	-1.0
Consensus Log Po/w :	-1.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	97.8 mg/ml ; 0.383 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	45.0 mg/ml ; 0.176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	45.7 mg/ml ; 0.179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.61

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H340-H361	Packing Group:	N/A
GHS Pictogram:

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