570414-33-4 2,7-Dibromo-9,9-bis(6-bromohexyl)-9H-fluorene

Introduction

CAS No. :	570414-33-4	MDL No. :	MFCD09260450
Formula :	C25H30Br4	Boiling Point :	-
Linear Structure Formula :	(Br(CH2)6)2C13H6Br2	InChI Key :	OJMAUBALNSWGDC-UHFFFAOYSA-N
M.W :	650.12	Pubchem ID :	21867930
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	12
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	143.6
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) :	-2.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.93
Log Po/w (XLOGP3) :	10.93
Log Po/w (WLOGP) :	10.17
Log Po/w (MLOGP) :	8.26
Log Po/w (SILICOS-IT) :	10.84
Consensus Log Po/w :	9.22

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.27
Solubility :	0.0000000348 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-10.89
Solubility :	0.0000000083 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.07
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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