6-Bromo-4-methoxypyrazolo[1,5-a]pyridine-3-carboxylic acid

Introduction

CAS No. :	2089381-00-8	MDL No. :	MFCD30529017
Formula :	C9H7BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGKFALGNEKIVLS-UHFFFAOYSA-N
M.W :	271.07	Pubchem ID :	127255391
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.34
TPSA :	63.83 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.65 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.76 mg/ml ; 0.00648 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.984 mg/ml ; 0.00363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.07

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

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