4'-Bromo-2,2':6',2''-terpyridine

Introduction

CAS No. :	149817-62-9	MDL No. :	MFCD06796965
Formula :	C15H10BrN3	Boiling Point :	No data available
Linear Structure Formula :	(C5H4N)2C5H2NBr	InChI Key :	CJRRILXBSCRHKN-UHFFFAOYSA-N
M.W :	312.16	Pubchem ID :	10614995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.4
TPSA :	38.67 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0302 mg/ml ; 0.0000968 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.11
Solubility :	0.241 mg/ml ; 0.000771 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.15
Solubility :	0.0000222 mg/ml ; 0.000000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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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