4H-Benzo[4,5]imidazo[1,2-b]pyrazole-3-carbonitrile

Introduction

CAS No. :	64096-91-9	MDL No. :	MFCD18820290
Formula :	C10H6N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQFUNDWLSQYOOR-UHFFFAOYSA-N
M.W :	182.18	Pubchem ID :	12366040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.76
TPSA :	56.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.659 mg/ml ; 0.00362 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.36 mg/ml ; 0.00748 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.16 mg/ml ; 0.000877 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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