((3AR,4R,6R,6aR)-6-(6-amino-2-chloro-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-y

Introduction

CAS No. :	24639-06-3	MDL No. :	MFCD09750845
Formula :	C13H16ClN5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AODJHWXFBKXJBT-IOSLPCCCSA-N
M.W :	341.75	Pubchem ID :	14061175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.88
TPSA :	117.54 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) :	-8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	2.36 mg/ml ; 0.00691 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	2.76 mg/ml ; 0.00809 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	4.96 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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