Ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate

Introduction

CAS No. :	125208-06-2	MDL No. :	MFCD08275723
Formula :	C10H10BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZYRHBUINOLXYSO-UHFFFAOYSA-N
M.W :	284.11	Pubchem ID :	14416340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.64
TPSA :	67.87 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.247 mg/ml ; 0.000869 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.271 mg/ml ; 0.000953 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0158 mg/ml ; 0.0000556 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

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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