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

Introduction

CAS No. :	16754-80-6	MDL No. :	MFCD03425528
Formula :	C11H12ClN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFDDOTZWMOKUCD-KCGFPETGSA-N
M.W :	285.68	Pubchem ID :	512127
Synonyms :		Chemical Name :	(2R,3R,4S,5R)-2-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	65.48
TPSA :	100.63 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) :	-7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	3.12 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	3.75 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	33.4 mg/ml ; 0.117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.57

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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