3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione

Introduction

CAS No. :	28822-58-4	MDL No. :
Formula :	C10H14N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APIXJSLKIYYUKG-UHFFFAOYSA-N
M.W :	222.24	Pubchem ID :	3758
Synonyms :	3-Isobutyl-1-methylxanthine;Isobutylmethylxanthine;SC-2964;NSC 165960;1-Methyl-3-Isobutylxanthine	Chemical Name :	3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.56
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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.841 mg/ml ; 0.00378 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.568 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.48 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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