7-tert-Butyl 2-methyl 5,6-dihydroimidazo[1,2-a]pyrazine-2,7(8H)-dicarboxylate

Introduction

CAS No. :	2101207-00-3	MDL No. :	MFCD31380943
Formula :	C13H19N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLWATAIFHPZVOT-UHFFFAOYSA-N
M.W :	281.31	Pubchem ID :	129896601
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.99
TPSA :	73.66 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) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	4.1 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	4.98 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	7.95 mg/ml ; 0.0282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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