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

Introduction

CAS No. :	1207839-91-5	MDL No. :	MFCD28369514
Formula :	C9H7BrN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BCHJGYDHRZVDKR-UHFFFAOYSA-N
M.W :	255.07	Pubchem ID :	86583087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.77
TPSA :	43.6 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.78 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (Ali) :	-1.7
Solubility :	5.07 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.244 mg/ml ; 0.000957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

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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