3-Bromo-6-chloro-5-iodopyrazin-2-amine

Introduction

CAS No. :	1251941-18-0	MDL No. :	MFCD29472378
Formula :	C4H2BrClIN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXQYTWWGBBHZBS-UHFFFAOYSA-N
M.W :	334.34	Pubchem ID :	58069238
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	51.86
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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0689 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.496 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0695 mg/ml ; 0.000208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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