9-Bromo-9-phenyl-9H-fluorene

Introduction

CAS No. :	55135-66-5	MDL No. :	MFCD00075522
Formula :	C19H13Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYQXNCDBSALQLB-UHFFFAOYSA-N
M.W :	321.21	Pubchem ID :	231624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.13
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) :	-4.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	5.36
Log Po/w (WLOGP) :	5.25
Log Po/w (MLOGP) :	5.34
Log Po/w (SILICOS-IT) :	5.77
Consensus Log Po/w :	4.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.81
Solubility :	0.000499 mg/ml ; 0.00000155 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.11
Solubility :	0.00247 mg/ml ; 0.0000077 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.52
Solubility :	0.000000966 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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