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

Introduction

CAS No. :	186259-63-2	MDL No. :	MFCD09907958
Formula :	C25H16Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJYDOCCGNIBJBY-UHFFFAOYSA-N
M.W :	476.20	Pubchem ID :	16744636
Synonyms :		Chemical Name :	2,7-Dibromo-9,9-diphenyl-9H-fluorene

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.15
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.25
Log Po/w (XLOGP3) :	8.05
Log Po/w (WLOGP) :	7.57
Log Po/w (MLOGP) :	7.23
Log Po/w (SILICOS-IT) :	7.96
Consensus Log Po/w :	7.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.39
Solubility :	0.00000194 mg/ml ; 0.0000000041 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.9
Solubility :	0.00000593 mg/ml ; 0.0000000125 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.76
Solubility :	0.0000000008 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.36

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

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