2-Bromo-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine

Introduction

CAS No. :	446880-81-5	MDL No. :	MFCD09031952
Formula :	C13H9BrN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NLOUUZVEXCPGQL-UHFFFAOYSA-N
M.W :	301.14	Pubchem ID :	11522294
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.75
TPSA :	54.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0479 mg/ml ; 0.000159 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.187 mg/ml ; 0.000622 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.00013 mg/ml ; 0.000000432 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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