7-(2-Hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Introduction

CAS No. :	603-00-9	MDL No. :	MFCD00022833
Formula :	C10H14N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYHQZNGJUGFTGR-UHFFFAOYSA-N
M.W :	238.24	Pubchem ID :	4977
Synonyms :	NSC 163343;Monophylline;Spasmolysin	Chemical Name :	7-(2-Hydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.81
TPSA :	82.05 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) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	-1.19
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	19.3 mg/ml ; 0.081 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	79.8 mg/ml ; 0.335 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	66.8 mg/ml ; 0.281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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

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