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

Introduction

CAS No. :	1299607-55-8	MDL No. :	MFCD18803503
Formula :	C11H12BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OJBWUSKWFSCYOG-UHFFFAOYSA-N
M.W :	298.14	Pubchem ID :	50986454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.43
TPSA :	57.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0673 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0661 mg/ml ; 0.000222 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.105 mg/ml ; 0.000351 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

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

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