4-([1,1'-Biphenyl]-4-yl)-6-(4-bromophenyl)-2-phenylpyrimidine

Introduction

CAS No. :	1421599-34-9	MDL No. :	MFCD28975104
Formula :	C28H19BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VSCGHXGRCSQGIE-UHFFFAOYSA-N
M.W :	463.37	Pubchem ID :	89992073
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	131.48
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.62
Log Po/w (XLOGP3) :	7.51
Log Po/w (WLOGP) :	7.91
Log Po/w (MLOGP) :	5.72
Log Po/w (SILICOS-IT) :	7.71
Consensus Log Po/w :	6.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.9
Solubility :	0.00000588 mg/ml ; 0.0000000127 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.89
Solubility :	0.00000603 mg/ml ; 0.000000013 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.43
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

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

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