1449112-32-6 3-Bromo-5-iodopyrazin-2-amine

Introduction

CAS No. :	1449112-32-6	MDL No. :	MFCD27634975
Formula :	C4H3BrIN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GEJKBRAHGRAHJU-UHFFFAOYSA-N
M.W :	299.90	Pubchem ID :	71523709
Synonyms :

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 :	46.85
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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.363 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	4.41 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.247 mg/ml ; 0.000822 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

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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