Methyl 2-(piperazin-1-yl)benzoate

Introduction

CAS No. :	159974-63-7	MDL No. :	MFCD06656931
Formula :	C12H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XGNPSKXFPSPTDE-UHFFFAOYSA-N
M.W :	220.27	Pubchem ID :	10932975
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.08
TPSA :	41.57 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.89 mg/ml ; 0.00858 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	4.29 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.232 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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