(S)-1-tert-Butyl 2-methyl piperazine-1,2-dicarboxylate hydrochloride

Introduction

CAS No. :	1251903-93-1	MDL No. :	MFCD06200663
Formula :	C11H21ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MESGHYLTRXYTHM-QRPNPIFTSA-N
M.W :	280.75	Pubchem ID :	45072432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	76.37
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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.73 mg/ml ; 0.00971 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.65 mg/ml ; 0.00586 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	20.9 mg/ml ; 0.0743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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