1031927-02-2 4-(Imidazo[1,2-a]pyrazin-2-yl)-1,2,5-oxadiazol-3-amine

Introduction

CAS No. :	1031927-02-2	MDL No. :	MFCD11035755
Formula :	C8H6N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YZWLTQHMDOCNGL-UHFFFAOYSA-N
M.W :	202.17	Pubchem ID :	26370469
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.68
TPSA :	95.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.67 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	7.79 mg/ml ; 0.0385 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.911 mg/ml ; 0.00451 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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