6-Methyl-8-methylsulfanyl-imidazo[1,2-a]pyrazine

Introduction

CAS No. :	1094070-46-8	MDL No. :	MFCD17215754
Formula :	C8H9N3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MUTMRESYFDVMHM-UHFFFAOYSA-N
M.W :	179.24	Pubchem ID :	56965750
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.67
TPSA :	55.49 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.39 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.334 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.453 mg/ml ; 0.00253 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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