1133-80-8|2-Bromofluorene

Introduction

CAS No. :	1133-80-8	MDL No. :	MFCD00001115
Formula :	C13H9Br	Boiling Point :	No data available
Linear Structure Formula :	C6H4CH2C6H3Br	InChI Key :	FXSCJZNMWILAJO-UHFFFAOYSA-N
M.W :	245.12	Pubchem ID :	14336
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	62.59
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	4.42
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.84
Solubility :	0.00358 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0144 mg/ml ; 0.0000587 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000221 mg/ml ; 0.000000904 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.23

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

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