3-Amino-6-bromopyrazine-2-carbaldehyde

Introduction

CAS No. :	1196156-63-4	MDL No. :	MFCD13190077
Formula :	C5H4BrN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVAXLZNZPNMCGT-UHFFFAOYSA-N
M.W :	202.01	Pubchem ID :	56965721
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.52
TPSA :	68.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.11 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	2.93 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.6 mg/ml ; 0.00794 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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