tert-Butyl 5,6-dihydroimidazo[1,5-a]pyrazine-7(8H)-carboxylate

Introduction

CAS No. :	374795-76-3	MDL No. :	MFCD19707617
Formula :	C11H17N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SXNFMTYTTHEPLJ-UHFFFAOYSA-N
M.W :	223.27	Pubchem ID :	21955161
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.71
TPSA :	47.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	6.52 mg/ml ; 0.0292 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	22.2 mg/ml ; 0.0995 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	7.34 mg/ml ; 0.0329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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