5-Bromo-2-iodo-3-methoxypyrazine

Introduction

CAS No. :	476622-89-6	MDL No. :	MFCD09909688
Formula :	C5H4BrIN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NUOPFUYHRPYSNY-UHFFFAOYSA-N
M.W :	314.91	Pubchem ID :	11151182
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.94
TPSA :	35.01 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.156 mg/ml ; 0.000496 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	2.21 mg/ml ; 0.00701 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0859 mg/ml ; 0.000273 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine