9,9-Dioctyl-2,7-dibromofluorene

Introduction

CAS No. :	198964-46-4	MDL No. :	MFCD03427216
Formula :	C29H40Br2	Boiling Point :	-
Linear Structure Formula :	C13H6Br2((CH2)7CH3)2	InChI Key :	CYKLQIOPIMZZBZ-UHFFFAOYSA-N
M.W :	548.44	Pubchem ID :	5215321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.59
Num. rotatable bonds :	14
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	147.08
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.57
Log Po/w (XLOGP3) :	13.39
Log Po/w (WLOGP) :	10.98
Log Po/w (MLOGP) :	8.45
Log Po/w (SILICOS-IT) :	11.38
Consensus Log Po/w :	10.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.04
Solubility :	0.000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.45
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.08
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.1

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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