2,2'-(9,9-Dioctyl-9H-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)

Introduction

CAS No. :	196207-58-6	MDL No. :	MFCD16294554
Formula :	C41H64B2O4	Boiling Point :	-
Linear Structure Formula :	(C8H17)2C(C6H3)2(BO2C2(CH3)4)2	InChI Key :	FAHIZHKRQQNPLC-UHFFFAOYSA-N
M.W :	642.57	Pubchem ID :	21982074
Synonyms :

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.71
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	204.64
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.98
Log Po/w (WLOGP) :	10.05
Log Po/w (MLOGP) :	5.78
Log Po/w (SILICOS-IT) :	10.28
Consensus Log Po/w :	8.02

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.76
Solubility :	0.0000000011 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.83
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.45
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.21

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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