1-Methyl-3-phenylpiperazine

Introduction

CAS No. :	5271-27-2	MDL No. :	MFCD03411603
Formula :	C11H16N2	Boiling Point :	No data available
Linear Structure Formula :	CH3N2C4H8C6H5	InChI Key :	IRMBVBDXXYXPEW-UHFFFAOYSA-N
M.W :	176.26	Pubchem ID :	2760009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.05
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	1.14
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	1.72
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) :	-1.93
Solubility :	2.09 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	15.5 mg/ml ; 0.0881 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.158 mg/ml ; 0.000895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P264-P270-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅲ
GHS Pictogram:

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