(2R,3R,4S,5R)-2-(4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,

Introduction

CAS No. :	24386-93-4	MDL No. :
Formula :	C11H13IN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHSIXKUPQCKWBY-IOSLPCCCSA-N
M.W :	392.15	Pubchem ID :	97297
Synonyms :	NSC 113939;5-ITu;Itu	Chemical Name :	(2R,3R,4S,5R)-2-(4-Amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	77.6
TPSA :	126.65 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) :	-9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	-1.09
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	-0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	2.54 mg/ml ; 0.00647 mol/l
Class :	Soluble
Log S (Ali) :	-1.74
Solubility :	7.07 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	56.6 mg/ml ; 0.144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.0

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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