6-Methoxy-9H-purine

Introduction

CAS No. :	1074-89-1	MDL No. :	MFCD00127913
Formula :	C6H6N4O	Boiling Point :	No data available
Linear Structure Formula :	C5H3N4(OCH3)	InChI Key :	GOILPRCCOREWQE-UHFFFAOYSA-N
M.W :	150.14	Pubchem ID :	70632
Synonyms :		Chemical Name :	6-Methoxy-9H-purine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.18
TPSA :	63.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	4.05 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	7.28 mg/ml ; 0.0485 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.797 mg/ml ; 0.00531 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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