5-Bromo-3-(piperazin-1-yl)pyrazin-2-amine 2,2,2-trifluoroacetate

Introduction

CAS No. :	1620569-21-2	MDL No. :	MFCD28101751
Formula :	C10H13BrF3N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCXDNSSIJVCODK-UHFFFAOYSA-N
M.W :	372.14	Pubchem ID :	84820123
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	79.19
TPSA :	104.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	-1.11
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	11.0 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	95.4 mg/ml ; 0.256 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.839 mg/ml ; 0.00225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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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