9,10-Di(naphthalen-2-yl)anthracene

Introduction

CAS No. :	122648-99-1	MDL No. :	MFCD00028944
Formula :	C34H22	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VIZUPBYFLORCRA-UHFFFAOYSA-N
M.W :	430.54	Pubchem ID :	21881242
Synonyms :
UV :	375, 395 nm (in THF)
FL :	425 nm (in THF)	Materials Type :	Host

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	34
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	147.34
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) :	-1.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.55
Log Po/w (XLOGP3) :	10.96
Log Po/w (WLOGP) :	9.63
Log Po/w (MLOGP) :	8.66
Log Po/w (SILICOS-IT) :	9.13
Consensus Log Po/w :	8.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.02
Solubility :	0.0000000409 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-10.92
Solubility :	0.0000000051 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.03
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 :	2.39

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

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