2-(6-Bromopyridin-3-yl)pyrimidine

Introduction

CAS No. :	942189-65-3	MDL No. :	MFCD09999083
Formula :	C9H6BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYODETQANLEOFO-UHFFFAOYSA-N
M.W :	236.07	Pubchem ID :	53486981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.96
TPSA :	38.67 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.202 mg/ml ; 0.000856 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.32 mg/ml ; 0.0056 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00521 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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