1-Benzyl 3-methyl piperazine-1,3-dicarboxylate

Introduction

CAS No. :	129799-11-7	MDL No. :	MFCD03001724
Formula :	C14H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYKXWBBQYZXPFB-UHFFFAOYSA-N
M.W :	278.30	Pubchem ID :	2757384
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.43
TPSA :	67.87 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.97 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	3.26 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.41 mg/ml ; 0.00147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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