N-(9-((2R,3R,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)benzamid

Introduction

CAS No. :	136834-20-3	MDL No. :	MFCD22373350
Formula :	C17H16FN5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLJZTLWDAQVZBU-YAMOITTJSA-N
M.W :	373.34	Pubchem ID :	11760510
Synonyms :	N6-Benzoyl-2'-Fluoro-2'-deoxyadenosine	Chemical Name :	N-(9-((2R,3R,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.37
TPSA :	122.39 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) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.563 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.306 mg/ml ; 0.00082 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.203 mg/ml ; 0.000545 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.15

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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