N-(9-((2R,3R,4R,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-3-((tert-butyldimethylsilyl)oxy)

Introduction

CAS No. :	81279-39-2	MDL No. :	MFCD00080293
Formula :	C41H51N5O8Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMCNKJFOIJGYRG-CJEGOSRCSA-N
M.W :	769.96	Pubchem ID :	135451092
Synonyms :	5'-O-DMT-2'-O-TBDMS-ibu-rG	Chemical Name :	N-(9-((2R,3R,4R,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-3-((tert-butyldimethylsilyl)oxy)-4-hydroxytetrahydrofuran-2-yl)-6-oxo-6,9-dihydro-1H-purin-2-yl)isobutyramide

Physicochemical Properties

Num. heavy atoms :	55
Num. arom. heavy atoms :	27
Fraction Csp3 :	0.41
Num. rotatable bonds :	15
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	212.71
TPSA :	159.05 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.75
Log Po/w (XLOGP3) :	6.41
Log Po/w (WLOGP) :	5.77
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	4.58

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.03
Solubility :	0.00000726 mg/ml ; 0.0000000094 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.54
Solubility :	0.000000221 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.7
Solubility :	0.0000000153 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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