6-Methylpurine

Introduction

CAS No. :	2004-03-7	MDL No. :	MFCD00083663
Formula :	C6H6N4	Boiling Point :	-
Linear Structure Formula :	N4C5H3(CH3)	InChI Key :	SYMHUEFSSMBHJA-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	5287547
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.65
TPSA :	54.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	2.98 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	8.2 mg/ml ; 0.0611 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.405 mg/ml ; 0.00302 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P330+P331-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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