3-Bromo-9,9'-spirobi[fluorene]

Introduction

CAS No. :	1361227-58-8	MDL No. :	MFCD28137969
Formula :	C25H15Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UIUSRIQSFHZPSQ-UHFFFAOYSA-N
M.W :	395.29	Pubchem ID :	21032472
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
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 :	110.44
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	7.07
Log Po/w (WLOGP) :	6.79
Log Po/w (MLOGP) :	6.66
Log Po/w (SILICOS-IT) :	7.24
Consensus Log Po/w :	6.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.43
Solubility :	0.0000148 mg/ml ; 0.0000000373 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.89
Solubility :	0.0000512 mg/ml ; 0.000000129 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.98
Solubility :	0.0000000042 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.84

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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