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

Introduction

CAS No. :	319906-45-1	MDL No. :	MFCD12024277
Formula :	C15H12BrI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOXUVZPMEXKUEJ-UHFFFAOYSA-N
M.W :	399.06	Pubchem ID :	45382179
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.8
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) :	-4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	5.76
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	5.66
Log Po/w (SILICOS-IT) :	6.1
Consensus Log Po/w :	5.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.47
Solubility :	0.000137 mg/ml ; 0.000000342 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.53
Solubility :	0.00118 mg/ml ; 0.00000296 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.00000845 mg/ml ; 0.0000000212 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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