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

Introduction

CAS No. :	1186608-83-2	MDL No. :	MFCD13193610
Formula :	C6H3BrN4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KUKTUBBDMTVCMV-UHFFFAOYSA-N
M.W :	243.02	Pubchem ID :	57345808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	50.41
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.347 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.185 mg/ml ; 0.00076 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.405 mg/ml ; 0.00167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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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