1-Boc-4-(4-Cyanobenzyl)piperazine

Introduction

CAS No. :	849237-14-5	MDL No. :	MFCD08460357
Formula :	C17H23N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAECAOSXCPXBPI-UHFFFAOYSA-N
M.W :	301.38	Pubchem ID :	18382257
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.61
TPSA :	56.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.355 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.331 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0834 mg/ml ; 0.000277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

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

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