1,2-Diphenylpyrazolidine-3,5-dione

Introduction

CAS No. :	2652-77-9	MDL No. :	MFCD00179924
Formula :	C15H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDPKQGKEOCYMQC-UHFFFAOYSA-N
M.W :	252.27	Pubchem ID :	17561
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.53
TPSA :	40.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.561 mg/ml ; 0.00222 mol/l
Class :	Soluble
Log S (Ali) :	-1.91
Solubility :	3.11 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.016 mg/ml ; 0.0000632 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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