1-Methyl-1H-purine-2,6(3H,7H)-dione

Introduction

CAS No. :	6136-37-4	MDL No. :
Formula :	C6H6N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVOYJPOZRLFTCP-UHFFFAOYSA-N
M.W :	166.14	Pubchem ID :	80220
Synonyms :	1-MTX;1-MX	Chemical Name :	1-Methyl-1H-purine-2,6(3H,7H)-dione

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.24
TPSA :	83.54 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	-1.05
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	9.24 mg/ml ; 0.0556 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	15.7 mg/ml ; 0.0943 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	4.85 mg/ml ; 0.0292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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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