1-Boc-4-(3-Amino-6-bromopyrazin-2-yl)piperazine

Introduction

CAS No. :	479685-13-7	MDL No. :	MFCD12923115
Formula :	C13H20BrN5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJDVAJMXKQFLJO-UHFFFAOYSA-N
M.W :	358.23	Pubchem ID :	46864072
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.34
TPSA :	84.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.355 mg/ml ; 0.000991 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.387 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.592 mg/ml ; 0.00165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

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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