2-Bromo-9,10-bis(2-naphthalenyl)anthracene

Introduction

CAS No. :	474688-76-1	MDL No. :	MFCD11045064
Formula :	C34H21Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NNVPXSAMRFIMLP-UHFFFAOYSA-N
M.W :	509.44	Pubchem ID :	22247157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
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 :	155.04
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) :	-1.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.93
Log Po/w (XLOGP3) :	10.87
Log Po/w (WLOGP) :	10.4
Log Po/w (MLOGP) :	8.29
Log Po/w (SILICOS-IT) :	9.79
Consensus Log Po/w :	8.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.43
Solubility :	0.0000000188 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-10.83
Solubility :	0.0000000075 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.8
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 :	2.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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