2,7-Dibromo-9,9-dihexyl-9H-fluorene

Introduction

CAS No. :	189367-54-2	MDL No. :	MFCD03427215
Formula :	C25H32Br2	Boiling Point :	-
Linear Structure Formula :	(C6H13)2C13H6Br2	InChI Key :	OXFFIMLCSVJMHA-UHFFFAOYSA-N
M.W :	492.33	Pubchem ID :	3539647
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	10
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.86
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) :	-1.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.63
Log Po/w (XLOGP3) :	11.22
Log Po/w (WLOGP) :	9.42
Log Po/w (MLOGP) :	7.68
Log Po/w (SILICOS-IT) :	9.72
Consensus Log Po/w :	8.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.63
Solubility :	0.000000115 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.19
Solubility :	0.0000000032 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.53
Solubility :	0.0000000014 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.63

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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