2-Amino-3,5-dibromopyrazine

Introduction

CAS No. :	24241-18-7	MDL No. :	MFCD00673150
Formula :	C4H3Br2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTLBKXRFWUERQN-UHFFFAOYSA-N
M.W :	252.89	Pubchem ID :	620004
Synonyms :	3,5-Dibromo-2-pyrazinamine;3,5-Dibromopyrazin-2-ylamine	Chemical Name :	2-Amino-3,5-dibromopyrazine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.84
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.371 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.69 mg/ml ; 0.00669 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.251 mg/ml ; 0.000993 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335-H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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