4-Butyl-1,2-diphenylpyrazolidine-3,5-dione

Introduction

CAS No. :	50-33-9	MDL No. :	MFCD00005500
Formula :	C19H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYMDGNCVAMGZFE-UHFFFAOYSA-N
M.W :	308.37	Pubchem ID :	4781
Synonyms :	Butazolidine	Chemical Name :	4-Butyl-1,2-diphenylpyrazolidine-3,5-dione

Physicochemical Properties

Num. heavy atoms :	23
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 :	97.76
TPSA :	40.62 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.049 mg/ml ; 0.000159 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0639 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.000867 mg/ml ; 0.00000281 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.12

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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