1,3,4,6-Tetrakis(methoxymethyl)tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione

Introduction

CAS No. :	17464-88-9	MDL No. :	MFCD00402438
Formula :	C12H22N4O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XGQJGMGAMHFMAO-UHFFFAOYSA-N
M.W :	318.33	Pubchem ID :	87125
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.33
TPSA :	84.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	-1.99
Log Po/w (MLOGP) :	-1.42
Log Po/w (SILICOS-IT) :	-2.51
Consensus Log Po/w :	-1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	79.0 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (Ali) :	-0.19
Solubility :	203.0 mg/ml ; 0.638 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.24
Solubility :	560.0 mg/ml ; 1.76 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.98

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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