3-Methyl-7-propyl-3,7-dihydro-1H-purine-2,6-dione

Introduction

CAS No. :	55242-64-3	MDL No. :	MFCD02089337
Formula :	C9H12N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHNVSFOURBQRPK-UHFFFAOYSA-N
M.W :	208.22	Pubchem ID :	3314397
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.75
TPSA :	72.68 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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.98 mg/ml ; 0.0335 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	15.5 mg/ml ; 0.0742 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	2.5 mg/ml ; 0.012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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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