4,4''-Dibromo-1,1':4',1''-terphenyl

Introduction

CAS No. :	17788-94-2	MDL No. :	MFCD00272889
Formula :	C18H12Br2	Boiling Point :	No data available
Linear Structure Formula :	BrC6H4C6H4C6H4Br	InChI Key :	VAIPJQIPFPRJKJ-UHFFFAOYSA-N
M.W :	388.10	Pubchem ID :	12455998
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.71
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	7.35
Log Po/w (WLOGP) :	6.55
Log Po/w (MLOGP) :	6.38
Log Po/w (SILICOS-IT) :	6.44
Consensus Log Po/w :	6.08

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.41
Solubility :	0.0000151 mg/ml ; 0.0000000388 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.18
Solubility :	0.0000257 mg/ml ; 0.0000000663 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.07
Solubility :	0.000000333 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.86

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

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