5-Nitro-1H-pyrazolo[3,4-b]pyridine

Introduction

CAS No. :	63572-73-6	MDL No. :	MFCD11215386
Formula :	C6H4N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RXLQRSOJODHPES-UHFFFAOYSA-N
M.W :	164.12	Pubchem ID :	12352776
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.71
TPSA :	87.39 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.39
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.88 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.43 mg/ml ; 0.00869 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.01 mg/ml ; 0.0123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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

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