2-(9,9'-Spirobi[fluoren]-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	884336-44-1	MDL No. :	MFCD29472553
Formula :	C31H27BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZMLUIPYIYNRGP-UHFFFAOYSA-N
M.W :	442.36	Pubchem ID :	60135725
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.23
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	139.22
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.36
Log Po/w (WLOGP) :	6.33
Log Po/w (MLOGP) :	5.27
Log Po/w (SILICOS-IT) :	6.49
Consensus Log Po/w :	5.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.68
Solubility :	0.00000933 mg/ml ; 0.0000000211 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.58
Solubility :	0.0000117 mg/ml ; 0.0000000265 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.68
Solubility :	0.0000000009 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.03

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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