N5,N6-Bis(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

Introduction

CAS No. :	210302-17-3	MDL No. :	MFCD00373912
Formula :	C16H10F2N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEGJBRZAJRPPHL-UHFFFAOYSA-N
M.W :	340.29	Pubchem ID :	565708
Synonyms :		Chemical Name :	N5,N6-Bis(2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.4
TPSA :	88.76 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 :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00829 mg/ml ; 0.0000244 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.21
Solubility :	0.00208 mg/ml ; 0.00000612 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.46
Solubility :	0.0000118 mg/ml ; 0.0000000347 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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