1,2-Diphenyl-4-(2-(phenylsulfinyl)ethyl)pyrazolidine-3,5-dione

Introduction

CAS No. :	57-96-5	MDL No. :	MFCD00057279
Formula :	C23H20N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBGGBVCUIVRRBF-UHFFFAOYSA-N
M.W :	404.48	Pubchem ID :	5342
Synonyms :	G-28315;NSC 75925;Anturanil;Anturane;(+/-)-Sulfinpyrazone	Chemical Name :	1,2-Diphenyl-4-(2-(phenylsulfinyl)ethyl)pyrazolidine-3,5-dione

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.08
TPSA :	76.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0558 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.113 mg/ml ; 0.00028 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.23
Solubility :	0.000024 mg/ml ; 0.0000000594 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.07

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

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