9-((2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-ol

Introduction

CAS No. :	69655-05-6	MDL No. :	MFCD00077728
Formula :	C10H12N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXZVVICBKDXVGW-NKWVEPMBSA-N
M.W :	236.23	Pubchem ID :	135398739
Synonyms :	Didanosine;ddI;Videx EC;Videx;DIDEOXYINOSINE;69655-05-6;NSC 612049;2′,3′-Dideoxyinosine;ddl	Chemical Name :	9-((2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-ol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.97
TPSA :	93.29 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) :	-8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	-1.24
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	-0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	38.9 mg/ml ; 0.165 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	141.0 mg/ml ; 0.598 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	24.1 mg/ml ; 0.102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

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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