1-Phenyl-3-pyrazolidinone

Introduction

CAS No. :	92-43-3	MDL No. :	MFCD00003094
Formula :	C9H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMCWWLVWPDLCRM-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	7090
Synonyms :	1-phenyl-3-pyrazolidinone	Chemical Name :	1-Phenyl-3-pyrazolidinone

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.19
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.16 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	11.4 mg/ml ; 0.0702 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.52 mg/ml ; 0.00321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P301+P310	UN#:	2811
Hazard Statements:	H301-H411	Packing Group:	Ⅲ
GHS Pictogram:

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