(R)-tert-Butyl 3-(methoxymethyl)piperazine-1-carboxylate

Introduction

CAS No. :	1359658-32-4	MDL No. :	MFCD19688482
Formula :	C11H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBJWNCXOPXVECA-SECBINFHSA-N
M.W :	230.30	Pubchem ID :	66577080
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 :	1.0
Molar Refractivity :	69.2
TPSA :	50.8 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	15.5 mg/ml ; 0.0675 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	22.9 mg/ml ; 0.0996 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	5.97 mg/ml ; 0.0259 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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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