(S)-2-Amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3

Introduction

CAS No. :	2245255-66-5	MDL No. :	MFCD31715435
Formula :	C21H33F3N8O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZPZIBBKUWOBTJ-CPQMNCBCSA-N
M.W :	566.53	Pubchem ID :	134814505
Synonyms :		Chemical Name :	(S)-2-Amino-4-((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(3-(dimethylamino)propyl)amino)butanoic acid 2,2,2-trifluoroacetic acid salt

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.67
Num. rotatable bonds :	12
Num. H-bond acceptors :	16.0
Num. H-bond donors :	6.0
Molar Refractivity :	128.74
TPSA :	226.41 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-13.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	-5.09
Log Po/w (WLOGP) :	-0.34
Log Po/w (MLOGP) :	-4.89
Log Po/w (SILICOS-IT) :	-2.87
Consensus Log Po/w :	-2.12

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	0.48
Solubility :	1690.0 mg/ml ; 2.99 mol/l
Class :	Highly soluble
Log S (Ali) :	0.98
Solubility :	5360.0 mg/ml ; 9.46 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	152.0 mg/ml ; 0.268 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.39

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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