(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(methylamino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

Introduction

CAS No. :	1867-73-8	MDL No. :	MFCD00005739
Formula :	C11H15N5O4	Boiling Point :	-
Linear Structure Formula :	CH3NHCNCHNCCNCHN(CHOCH(CH2OH)CH(OH)CH(OH))	InChI Key :	-
M.W :	281.27	Pubchem ID :	-
Synonyms :	6-Methyladenosine;N-Methyladenosine;6-Methylaminopurinosine;NSC-29409;m6A	Chemical Name :	(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-(methylamino)-9H-purin-9-yl)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 :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	67.58
TPSA :	125.55 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) :	-8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	-2.04
Log Po/w (MLOGP) :	-2.02
Log Po/w (SILICOS-IT) :	-1.97
Consensus Log Po/w :	-1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	9.33 mg/ml ; 0.0332 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	4.53 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	116.0 mg/ml ; 0.412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.0

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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