Sodium (2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate

Introduction

CAS No. :	92134-98-0	MDL No. :	MFCD00948765
Formula :	C16H13N2Na2O6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQPXYJNXTAFDLT-UHFFFAOYSA-L
M.W :	406.24	Pubchem ID :	56338
Synonyms :	Cl-982;ACC-9653;Fosphenytoin (sodium salt)	Chemical Name :	Sodium (2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methyl phosphate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.41
TPSA :	131.64 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) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-31.48
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	-5.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.791 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.515 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0556 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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