9-((3aR,4R,6R,6aR)-6-(Hydroxymethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-o

Introduction

CAS No. :	2140-11-6	MDL No. :	MFCD00038002
Formula :	C13H16N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	308.29	Pubchem ID :	-
Synonyms :		Chemical Name :	9-((3aR,4R,6R,6aR)-6-(Hydroxymethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-ol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.48
TPSA :	111.75 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	-0.57
Log Po/w (WLOGP) :	-0.38
Log Po/w (MLOGP) :	-1.07
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	8.43 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	15.2 mg/ml ; 0.0494 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	29.1 mg/ml ; 0.0944 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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