1,3-Di(9H-carbazol-9-yl)benzene

Introduction

CAS No. :	550378-78-4	MDL No. :	MFCD09836836
Formula :	C30H20N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZYDBGLUVPLRKR-UHFFFAOYSA-N
M.W :	408.49	Pubchem ID :	22020377
Synonyms :
UV :	292, 338 nm (in THF)
FL :	360 nm (in THF)	Materials Type :	Host

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	32
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	135.12
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) :	-3.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.2
Log Po/w (XLOGP3) :	8.07
Log Po/w (WLOGP) :	7.88
Log Po/w (MLOGP) :	6.29
Log Po/w (SILICOS-IT) :	6.05
Consensus Log Po/w :	6.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.06
Solubility :	0.00000352 mg/ml ; 0.0000000086 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.13
Solubility :	0.00000301 mg/ml ; 0.0000000074 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.82
Solubility :	0.0000000062 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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