Imidazo[1,2-a]pyrazin-3-yl(phenyl)methanone

Introduction

CAS No. :	90734-76-2	MDL No. :	MFCD28975156
Formula :	C13H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVQCOFAEYRXAAP-UHFFFAOYSA-N
M.W :	223.23	Pubchem ID :	13248809
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.86
TPSA :	47.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.129 mg/ml ; 0.000578 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.222 mg/ml ; 0.000993 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0145 mg/ml ; 0.0000652 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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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