171408-84-7 2,7-Dibromo-9,9'-spirobifluorene

Introduction

CAS No. :	171408-84-7	MDL No. :	MFCD08704218
Formula :	C25H14Br2	Boiling Point :	-
Linear Structure Formula :	BrC6H3C(C6H4C6H4)C6H3Br	InChI Key :	UPJLZKCEPFAKSH-UHFFFAOYSA-N
M.W :	474.19	Pubchem ID :	15544767
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	118.14
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) :	-3.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.22
Log Po/w (XLOGP3) :	7.76
Log Po/w (WLOGP) :	7.56
Log Po/w (MLOGP) :	7.23
Log Po/w (SILICOS-IT) :	7.89
Consensus Log Po/w :	6.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.33
Solubility :	0.00000224 mg/ml ; 0.0000000047 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.6
Solubility :	0.0000118 mg/ml ; 0.0000000249 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.76
Solubility :	0.0000000008 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.75

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

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