9-([1,1'-Biphenyl]-4-yl)-10-bromoanthracene

Introduction

CAS No. :	400607-05-8	MDL No. :	MFCD19440858
Formula :	C26H17Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCJIOUBBOCVHPE-UHFFFAOYSA-N
M.W :	409.32	Pubchem ID :	21076372
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	120.03
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.05
Log Po/w (XLOGP3) :	8.37
Log Po/w (WLOGP) :	8.09
Log Po/w (MLOGP) :	7.12
Log Po/w (SILICOS-IT) :	7.8
Consensus Log Po/w :	7.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.23
Solubility :	0.0000024 mg/ml ; 0.0000000059 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.24
Solubility :	0.00000237 mg/ml ; 0.0000000058 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.55
Solubility :	0.0000000012 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.33

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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