(S)-1,4-Di-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate

Introduction

CAS No. :	958635-19-3	MDL No. :	MFCD18089802
Formula :	C16H28N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKNSGUCCNZBAAJ-NSHDSACASA-N
M.W :	344.40	Pubchem ID :	57356952
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.81
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.24
TPSA :	85.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	1.0 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.25 mg/ml ; 0.000725 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	18.4 mg/ml ; 0.0535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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