N-(9-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)benzamide

Introduction

CAS No. :	4546-72-9	MDL No. :	MFCD00149575
Formula :	C17H17N5O4	Boiling Point :	-
Linear Structure Formula :	C10H12N5O3C7H5O	InChI Key :	PIXHJAPVPCVZSV-YNEHKIRRSA-N
M.W :	355.35	Pubchem ID :	107558
Synonyms :	N-Benzoyldeoxyadenosine;6-N-Benzoyldeoxyadenosine;N-Benzoyl-2'-deoxyadenosine;305808-19-9;4546-72-9	Chemical Name :	N-(9-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.32
TPSA :	122.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.87 mg/ml ; 0.00526 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	1.59 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.21 mg/ml ; 0.000592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.83

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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