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

Introduction

CAS No. :	519-37-9	MDL No. :	MFCD00055055
Formula :	C9H12N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWPRCRWQMGIBOT-UHFFFAOYSA-N
M.W :	224.22	Pubchem ID :	1892
Synonyms :	7-(β-Hydroxyethyl)theophylline;Etophylline;BRN 0251760;Theophylline;Soluphylline;Frekaphyllin;Dilaphyllin;Oxyphylline;NSC 113373;Hydroxyethyltheophylline	Chemical Name :	7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.01
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) :	-8.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-1.2
Log Po/w (WLOGP) :	-1.57
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	-0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	39.1 mg/ml ; 0.174 mol/l
Class :	Very soluble
Log S (Ali) :	-0.03
Solubility :	210.0 mg/ml ; 0.935 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	67.4 mg/ml ; 0.301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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