tert-Butyl 4-(4-bromopyridin-2-yl)piperazine-1-carboxylate

Introduction

CAS No. :	1197294-80-6	MDL No. :	MFCD13195778
Formula :	C14H20BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WVPSXULRTJKBMJ-UHFFFAOYSA-N
M.W :	342.23	Pubchem ID :	53217365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.14
TPSA :	45.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0868 mg/ml ; 0.000254 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.184 mg/ml ; 0.000536 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.102 mg/ml ; 0.000299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

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

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