3,3'-Di(9H-carbazol-9-yl)-1,1'-biphenyl

Introduction

CAS No. :	342638-54-4	MDL No. :	MFCD28138084
Formula :	C36H24N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NSXJEEMTGWMJPY-UHFFFAOYSA-N
M.W :	484.59	Pubchem ID :	23386664
Synonyms :
UV :	292, 328 nm (in CH2Cl2)
FL :	349 nm (in THF)	Materials Type :	Host

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	38
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	160.56
TPSA :	9.86 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.61
Log Po/w (XLOGP3) :	9.7
Log Po/w (WLOGP) :	9.55
Log Po/w (MLOGP) :	7.2
Log Po/w (SILICOS-IT) :	7.57
Consensus Log Po/w :	7.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.5
Solubility :	0.000000154 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.82
Solubility :	0.0000000727 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-13.26
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.89

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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