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

Introduction

CAS No. :	479-18-5	MDL No. :	MFCD00005759
Formula :	C10H14N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	254.24	Pubchem ID :	-
Synonyms :	Diprophylline;Diphylline;Neothylline;Corphyllin;NSC 40844;NSC 14305;Neothyllin;Lufyllin;Dilor;Dyphylline	Chemical Name :	7-(2,3-Dihydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.98
TPSA :	102.28 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	-1.82
Log Po/w (WLOGP) :	-2.21
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	-1.19
Consensus Log Po/w :	-0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	91.9 mg/ml ; 0.362 mol/l
Class :	Very soluble
Log S (Ali) :	0.19
Solubility :	393.0 mg/ml ; 1.55 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.01
Solubility :	259.0 mg/ml ; 1.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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