(S)-tert-Butyl 2-(2-hydroxyethyl)piperazine-1-carboxylate

Introduction

CAS No. :	169448-17-3	MDL No. :	MFCD10566720
Formula :	C11H22N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OOZBHDCFUFVAOH-VIFPVBQESA-N
M.W :	230.30	Pubchem ID :	12046236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.28
TPSA :	61.8 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	0.2
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	19.9 mg/ml ; 0.0863 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	20.2 mg/ml ; 0.0878 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	11.8 mg/ml ; 0.0514 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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

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