1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate

Introduction

CAS No. :	129799-08-2	MDL No. :	MFCD01632465
Formula :	C11H20N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QUKAHFCVKNRRBU-UHFFFAOYSA-N
M.W :	244.29	Pubchem ID :	2756819
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.4
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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	-0.39
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	12.7 mg/ml ; 0.0521 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	9.68 mg/ml ; 0.0396 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	18.2 mg/ml ; 0.0743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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

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