tert-Butyl 4-(4-bromo-2-cyanophenyl)piperazine-1-carboxylate

Introduction

CAS No. :	791846-40-7	MDL No. :	MFCD09999215
Formula :	C16H20BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LAYUEAVZGYNCJR-UHFFFAOYSA-N
M.W :	366.25	Pubchem ID :	56763808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.06
TPSA :	56.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.036 mg/ml ; 0.0000982 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.97
Solubility :	0.0396 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.0396 mg/ml ; 0.000108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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

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