4-Methyl-1-phenylpyrazolidin-3-one

Introduction

CAS No. :	2654-57-1	MDL No. :	MFCD00044800
Formula :	C10H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZEYCGJAYIHIAZ-UHFFFAOYSA-N
M.W :	176.22	Pubchem ID :	98282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.0
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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.767 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.31 mg/ml ; 0.00742 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.387 mg/ml ; 0.0022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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