(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-((methylthio)methyl)tetrahydrofuran-3,4-diol

Introduction

CAS No. :	2457-80-9	MDL No. :	MFCD00010533
Formula :	C11H15N5O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUUGFSXJNOTRMR-IOSLPCCCSA-N
M.W :	297.33	Pubchem ID :	439176
Synonyms :		Chemical Name :	(2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-((methylthio)methyl)tetrahydrofuran-3,4-diol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.91
TPSA :	144.61 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) :	-8.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	-0.93
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	-1.33
Consensus Log Po/w :	-0.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	6.68 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (Ali) :	-2.31
Solubility :	1.46 mg/ml ; 0.00492 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	66.1 mg/ml ; 0.222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.12

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine