4-Methyl-3-phenylpiperazin-2-one

Introduction

CAS No. :	5368-20-7	MDL No. :	MFCD17019390
Formula :	C11H14N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KUVJOLVZDVEQGN-UHFFFAOYSA-N
M.W :	190.24	Pubchem ID :	250678
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.25
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.13 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	8.48 mg/ml ; 0.0446 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.217 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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