660862-48-6 (S)-di-tert-Butyl 2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate

Introduction

CAS No. :	660862-48-6	MDL No. :	MFCD20489327
Formula :	C16H30N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUZKEHBQEOADAS-LBPRGKRZSA-N
M.W :	330.42	Pubchem ID :	69212205
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.12
TPSA :	79.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.61 mg/ml ; 0.00488 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.544 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	12.0 mg/ml ; 0.0364 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.5

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

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