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

Introduction

CAS No. :	29908-03-0	MDL No. :	MFCD00871208
Formula :	C15H22N6O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEFKEPWMEQBLKI-AIRLBKTGSA-N
M.W :	398.44	Pubchem ID :	34755
Synonyms :	S-Adenosyl methionine;AdoMet;Gumbaral.;S-adenosylmethionine. Heptral;MSI-195;SAMe;Ademetionine;SAM	Chemical Name :	(2S)-2-Amino-4-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(methyl)sulfonio)butanoate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.6
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	96.51
TPSA :	210.76 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) :	-11.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.49
Log Po/w (WLOGP) :	-3.57
Log Po/w (MLOGP) :	-4.37
Log Po/w (SILICOS-IT) :	-3.37
Consensus Log Po/w :	-2.96

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.1
Solubility :	506.0 mg/ml ; 1.27 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.36
Solubility :	176.0 mg/ml ; 0.441 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.46
Solubility :	138.0 mg/ml ; 0.345 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.9

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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