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

Introduction

CAS No. :	1250996-70-3	MDL No. :	MFCD18792756
Formula :	C12H19N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DBEVOASWYWQEFC-UHFFFAOYSA-N
M.W :	253.30	Pubchem ID :	84045608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.83
TPSA :	67.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	20.4 mg/ml ; 0.0806 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	72.2 mg/ml ; 0.285 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	12.4 mg/ml ; 0.0489 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

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

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