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

Introduction

CAS No. :	175922-78-8	MDL No. :	MFCD00971288
Formula :	C33H48Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RLYANTSRYXOALQ-UHFFFAOYSA-N
M.W :	604.54	Pubchem ID :	3661211
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.64
Num. rotatable bonds :	18
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	166.31
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) :	1.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.52
Log Po/w (XLOGP3) :	15.55
Log Po/w (WLOGP) :	12.54
Log Po/w (MLOGP) :	9.18
Log Po/w (SILICOS-IT) :	13.07
Consensus Log Po/w :	11.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-12.45
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.69
Solubility :	0.0 mg/ml ; 2.05e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.63
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 :	4.59

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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