1-Boc-4-(4-Carboxybenzyl)piperazine

Introduction

CAS No. :	479353-63-4	MDL No. :	MFCD04974012
Formula :	C17H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGOFKAHLQQITIG-UHFFFAOYSA-N
M.W :	320.38	Pubchem ID :	2795516
Synonyms :		Chemical Name :	1-Boc-4-(4-Carboxybenzyl)piperazine

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.85
TPSA :	70.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	12.5 mg/ml ; 0.039 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	68.5 mg/ml ; 0.214 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.467 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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