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

Introduction

CAS No. :	286438-45-7	MDL No. :	MFCD03427214
Formula :	C37H56Br2	Boiling Point :	-
Linear Structure Formula :	C13H6Br2(C12H25)2	InChI Key :	KFOUJVGPGBSIFB-UHFFFAOYSA-N
M.W :	660.65	Pubchem ID :	5140914
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.68
Num. rotatable bonds :	22
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	185.54
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) :	2.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	8.35
Log Po/w (XLOGP3) :	17.72
Log Po/w (WLOGP) :	14.1
Log Po/w (MLOGP) :	9.87
Log Po/w (SILICOS-IT) :	14.77
Consensus Log Po/w :	12.96

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-13.88
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-17.94
Solubility :	7.6e-16 mg/ml ; 1.15e-18 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-16.17
Solubility :	0.0 mg/ml ; 6.75e-17 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.09

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

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