2-Amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-6H-purin-6-one

Introduction

CAS No. :	961-07-9	MDL No. :	MFCD00080300
Formula :	C10H13N5O4	Boiling Point :	-
Linear Structure Formula :	C5H2N4O(NH2)C4H5O(OH)CH2OH	InChI Key :	YKBGVTZYEHREMT-KVQBGUIXSA-N
M.W :	267.24	Pubchem ID :	135398592
Synonyms :	Deoxyguanosine;Guanine deoxyriboside;NSC 22837	Chemical Name :	2-Amino-9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-6H-purin-6-one

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	64.34
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) :	-8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.15
Log Po/w (XLOGP3) :	-1.3
Log Po/w (WLOGP) :	-1.97
Log Po/w (MLOGP) :	-1.18
Log Po/w (SILICOS-IT) :	-1.33
Consensus Log Po/w :	-1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	33.9 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	19.9 mg/ml ; 0.0746 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	133.0 mg/ml ; 0.497 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.61

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

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