4-Bromo-9,9-diphenyl-9H-fluorene

Introduction

CAS No. :	713125-22-5	MDL No. :	MFCD27923067
Formula :	C25H17Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBWATBVKPGTOTB-UHFFFAOYSA-N
M.W :	397.31	Pubchem ID :	71721492
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.45
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) :	-3.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.78
Log Po/w (XLOGP3) :	7.36
Log Po/w (WLOGP) :	6.81
Log Po/w (MLOGP) :	6.66
Log Po/w (SILICOS-IT) :	7.3
Consensus Log Po/w :	6.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.49
Solubility :	0.0000128 mg/ml ; 0.0000000323 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.19
Solubility :	0.0000257 mg/ml ; 0.0000000648 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.98
Solubility :	0.0000000041 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

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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