4,4'-Bis(2,2-diphenylvinyl)-1,1'-biphenyl

Introduction

CAS No. :	142289-08-5	MDL No. :	MFCD03093280
Formula :	C40H30	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHXOHPVVEHBKKT-UHFFFAOYSA-N
M.W :	510.67	Pubchem ID :	15475895
Synonyms :
UV :	353 nm (in CHCl3)
FL :	442 nm (in CHCl3)	Materials Type :	Host

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	171.59
TPSA :	0.0 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) :	-0.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.83
Log Po/w (XLOGP3) :	11.86
Log Po/w (WLOGP) :	10.31
Log Po/w (MLOGP) :	8.74
Log Po/w (SILICOS-IT) :	10.4
Consensus Log Po/w :	9.43

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.68
Solubility :	0.0000000106 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.86
Solubility :	0.0000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.97
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.72

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

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