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

Introduction

CAS No. :	885223-65-4	MDL No. :	MFCD11846319
Formula :	C7H6BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NHGRQAMIQCHTFI-UHFFFAOYSA-N
M.W :	212.05	Pubchem ID :	40151908
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.55
TPSA :	41.57 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.231 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.832 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0348 mg/ml ; 0.000164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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