Tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione

Introduction

CAS No. :	496-46-8	MDL No. :	MFCD00005539
Formula :	C4H6N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VPVSTMAPERLKKM-UHFFFAOYSA-N
M.W :	142.12	Pubchem ID :	62347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	4.0
Molar Refractivity :	45.16
TPSA :	82.26 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) :	-8.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.29
Log Po/w (XLOGP3) :	-1.61
Log Po/w (WLOGP) :	-3.26
Log Po/w (MLOGP) :	-1.36
Log Po/w (SILICOS-IT) :	-1.39
Consensus Log Po/w :	-1.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.29
Solubility :	279.0 mg/ml ; 1.96 mol/l
Class :	Highly soluble
Log S (Ali) :	0.39
Solubility :	350.0 mg/ml ; 2.47 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	47.1 mg/ml ; 0.331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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

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