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

Introduction

CAS No. :	5395-50-6	MDL No. :	MFCD00043995
Formula :	C8H14N4O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UUGLSEIATNSHRI-UHFFFAOYSA-N
M.W :	262.22	Pubchem ID :	79372
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	69.41
TPSA :	128.02 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) :	-9.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	-2.13
Log Po/w (WLOGP) :	-4.61
Log Po/w (MLOGP) :	-3.02
Log Po/w (SILICOS-IT) :	-4.52
Consensus Log Po/w :	-2.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.14
Solubility :	362.0 mg/ml ; 1.38 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.03
Solubility :	245.0 mg/ml ; 0.935 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	3.03
Solubility :	283000.0 mg/ml ; 1080.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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