2-(9,9-Dioctyl-9H-fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	302554-81-0	MDL No. :	MFCD20926226
Formula :	C35H53BO2	Boiling Point :	-
Linear Structure Formula :	C13H7(C8H17)2BO2C2(CH3)4	InChI Key :	VOASJDUTCQKQLE-UHFFFAOYSA-N
M.W :	516.61	Pubchem ID :	11477856
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.66
Num. rotatable bonds :	15
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	168.16
TPSA :	18.46 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) :	-0.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	12.99
Log Po/w (WLOGP) :	9.75
Log Po/w (MLOGP) :	6.46
Log Po/w (SILICOS-IT) :	10.15
Consensus Log Po/w :	7.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.47
Solubility :	0.0000000175 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.42
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.02
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 :	5.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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