N-(9-((2R,4S,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-9H-p

Introduction

CAS No. :	64325-78-6	MDL No. :	MFCD00010058
Formula :	C38H35N5O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPICNYATEWGYHI-WIHCDAFUSA-N
M.W :	657.71	Pubchem ID :	2724489
Synonyms :	N6-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyadenosine	Chemical Name :	N-(9-((2R,4S,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxytetrahydrofuran-2-yl)-9H-purin-6-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	33
Fraction Csp3 :	0.21
Num. rotatable bonds :	12
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	182.38
TPSA :	129.85 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.92
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	5.13
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	4.28

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.66
Solubility :	0.000144 mg/ml ; 0.000000218 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.28
Solubility :	0.0000345 mg/ml ; 0.0000000525 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.06
Solubility :	0.0000000057 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.66

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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