1H-Pyrazolo[3,4-b]pyridine-5-carbonitrile

Introduction

CAS No. :	1234616-67-1	MDL No. :	MFCD17015872
Formula :	C7H4N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UEWIETUNZIVFLI-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	57415680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.6
TPSA :	65.36 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.02 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	4.73 mg/ml ; 0.0328 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.361 mg/ml ; 0.00251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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

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