1-(1,3-Bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)-1,3-bis(hydroxymethyl)urea

Introduction

CAS No. :	78491-02-8	MDL No. :	MFCD03547942
Formula :	C8H14N4O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOROIESOUPGGFO-UHFFFAOYSA-N
M.W :	278.22	Pubchem ID :	62277
Synonyms :	Germall II	Chemical Name :	1-(1,3-Bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl)-1,3-bis(hydroxymethyl)urea

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	63.8
TPSA :	153.88 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) :	-9.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.17
Log Po/w (XLOGP3) :	-2.47
Log Po/w (WLOGP) :	-4.37
Log Po/w (MLOGP) :	-3.88
Log Po/w (SILICOS-IT) :	-4.42
Consensus Log Po/w :	-3.06

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.45
Solubility :	790.0 mg/ml ; 2.84 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.22
Solubility :	168.0 mg/ml ; 0.603 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.42
Solubility :	72300.0 mg/ml ; 260.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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