4-((Benzyloxy)carbonyl)piperazine-2-carboxylic acid

Introduction

CAS No. :	64172-98-1	MDL No. :	MFCD02179116
Formula :	C13H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARLOIFJEXPDJGV-UHFFFAOYSA-N
M.W :	264.28	Pubchem ID :	5058362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.11
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) :	-9.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	-1.69
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	-1.72
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.32
Solubility :	127.0 mg/ml ; 0.481 mol/l
Class :	Very soluble
Log S (Ali) :	0.55
Solubility :	930.0 mg/ml ; 3.52 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.94 mg/ml ; 0.00735 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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