Sodium 2,4-dioxo-5,5-diphenylimidazolidin-1-ide

Introduction

CAS No. :	630-93-3	MDL No. :	MFCD00069674
Formula :	C15H11N2NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJPYVLNWWICYDW-UHFFFAOYSA-M
M.W :	274.25	Pubchem ID :	657302
Synonyms :	5,5-Diphenylhydantoin sodium salt	Chemical Name :	Sodium 2,4-dioxo-5,5-diphenylimidazolidin-1-ide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.54
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.68
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	-0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.107 mg/ml ; 0.00039 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.226 mg/ml ; 0.000824 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.000659 mg/ml ; 0.0000024 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P308+P313-P333+P313-P405-P501	UN#:	N/A
Hazard Statements:	H302-H317-H361	Packing Group:	N/A
GHS Pictogram:

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