5,6,7,8-Tetrahydroimidazo[1,5-a]pyrazine dihydrochloride

Introduction

CAS No. :	165894-10-0	MDL No. :	MFCD09954907
Formula :	C6H11Cl2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GIHBJMRXMFIYPV-UHFFFAOYSA-N
M.W :	196.08	Pubchem ID :	57345870
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.79
TPSA :	29.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.76 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	22.7 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	11.1 mg/ml ; 0.0568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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