Sodium 4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-ide

Introduction

CAS No. :	129-18-0	MDL No. :	MFCD01749404
Formula :	C19H19N2NaO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VYOUHDLOIRJOSW-UHFFFAOYSA-N
M.W :	330.36	Pubchem ID :	46174103
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.25
TPSA :	40.62 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0398 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0685 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.000929 mg/ml ; 0.00000281 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

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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