4,6-Dibromopyrazolo[1,5-a]pyridine-3-carbonitrile

Introduction

CAS No. :	2068065-63-2	MDL No. :	MFCD30183519
Formula :	C8H3Br2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FBKJJSFJKWOLQA-UHFFFAOYSA-N
M.W :	300.94	Pubchem ID :	129317799
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.31
TPSA :	41.09 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0794 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.665 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0411 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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