1-(tert-Butoxycarbonyl)piperazine-2-carboxylic acid

Introduction

CAS No. :	1214196-85-6	MDL No. :	MFCD02682403
Formula :	C10H18N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MPOFEHGMWPHBSF-UHFFFAOYSA-N
M.W :	230.26	Pubchem ID :	22507584
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.08
TPSA :	78.87 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) :	-9.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	-2.19
Log Po/w (WLOGP) :	-0.48
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	-0.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.38
Solubility :	547.0 mg/ml ; 2.38 mol/l
Class :	Highly soluble
Log S (Ali) :	1.07
Solubility :	2670.0 mg/ml ; 11.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	85.9 mg/ml ; 0.373 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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

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