2-Bromo-7-iodo-9H-fluorene

Introduction

CAS No. :	123348-27-6	MDL No. :	MFCD12024276
Formula :	C13H8BrI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GWUPMAMGLLLLHO-UHFFFAOYSA-N
M.W :	371.01	Pubchem ID :	14290982
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.31
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	5.18
Log Po/w (SILICOS-IT) :	5.58
Consensus Log Po/w :	4.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.04
Solubility :	0.000339 mg/ml ; 0.000000912 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.0
Solubility :	0.00372 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.93
Solubility :	0.0000433 mg/ml ; 0.000000117 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.54

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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