4'-(4-Bromophenyl)-2,2':6',2''-terpyridine

Introduction

CAS No. :	89972-76-9	MDL No. :	MFCD06796984
Formula :	C21H14BrN3	Boiling Point :	No data available
Linear Structure Formula :	(NC5H4)2NC5H2C6H4Br	InChI Key :	BOPPHKMZOYPASP-UHFFFAOYSA-N
M.W :	388.26	Pubchem ID :	10762837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.83
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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	5.64
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	5.62
Consensus Log Po/w :	4.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.46
Solubility :	0.00136 mg/ml ; 0.0000035 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.8
Solubility :	0.00609 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.61
Solubility :	0.0000000944 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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