3-Methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

Introduction

CAS No. :	734531-00-1	MDL No. :	MFCD09954908
Formula :	C7H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMMYNKQIGMWPCQ-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	20825880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.83
TPSA :	29.85 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) :	-7.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	23.6 mg/ml ; 0.172 mol/l
Class :	Very soluble
Log S (Ali) :	0.31
Solubility :	280.0 mg/ml ; 2.04 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	3.08 mg/ml ; 0.0224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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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