N-(9-((2R,3R,4R,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-3-fluoro-4-hydroxytetrahydrofura

Introduction

CAS No. :	136834-21-4	MDL No. :	MFCD15145191
Formula :	C38H34FN5O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDOOVEXTSRBCMU-VYUOYPLNSA-N
M.W :	675.70	Pubchem ID :	11125261
Synonyms :		Chemical Name :	N-(9-((2R,3R,4R,5R)-5-((Bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-3-fluoro-4-hydroxytetrahydrofuran-2-yl)-9H-purin-6-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	50
Num. arom. heavy atoms :	33
Fraction Csp3 :	0.21
Num. rotatable bonds :	12
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	182.43
TPSA :	129.85 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.8
Log Po/w (XLOGP3) :	5.53
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	4.42
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.21
Solubility :	0.0000417 mg/ml ; 0.0000000617 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.02
Solubility :	0.0000065 mg/ml ; 0.0000000096 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.08
Solubility :	0.0000000056 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.93

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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