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

Introduction

CAS No. :	28320-32-3	MDL No. :	MFCD00099471
Formula :	C15H12Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LONBOJIXBFUBKQ-UHFFFAOYSA-N
M.W :	352.06	Pubchem ID :	12123876
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 :	79.79
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) :	-4.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	5.8
Log Po/w (WLOGP) :	5.52
Log Po/w (MLOGP) :	5.54
Log Po/w (SILICOS-IT) :	5.81
Consensus Log Po/w :	5.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.000223 mg/ml ; 0.000000632 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.57
Solubility :	0.000948 mg/ml ; 0.00000269 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.61
Solubility :	0.0000086 mg/ml ; 0.0000000244 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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