2-Bromo-9,9-dihexyl-9H-fluorene

Introduction

CAS No. :	226070-05-9	MDL No. :	MFCD14584649
Formula :	C25H33Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNYSRQDAPSNOKV-UHFFFAOYSA-N
M.W :	413.43	Pubchem ID :	18674600
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
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 :	120.16
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.11
Log Po/w (XLOGP3) :	10.53
Log Po/w (WLOGP) :	8.66
Log Po/w (MLOGP) :	7.11
Log Po/w (SILICOS-IT) :	9.04
Consensus Log Po/w :	8.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.72
Solubility :	0.00000079 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.48
Solubility :	0.0000000137 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.76
Solubility :	0.0000000072 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:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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