Methyl 3-bromo-1H-pyrazolo[4,3-c]pyridine-6-carboxylate

Introduction

CAS No. :	1206979-28-3	MDL No. :	MFCD20040381
Formula :	C8H6BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XZSUDVUYGWWCGL-UHFFFAOYSA-N
M.W :	256.06	Pubchem ID :	66571115
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.87
TPSA :	67.87 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.374 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.477 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0866 mg/ml ; 0.000338 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.95

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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