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

Introduction

CAS No. :	1259280-37-9	MDL No. :	MFCD30187268
Formula :	C31H29BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTFLXHPXCVWFEP-UHFFFAOYSA-N
M.W :	444.37	Pubchem ID :	68636917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.23
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	140.22
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.66
Log Po/w (WLOGP) :	6.35
Log Po/w (MLOGP) :	5.27
Log Po/w (SILICOS-IT) :	6.56
Consensus Log Po/w :	5.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.75
Solubility :	0.00000799 mg/ml ; 0.000000018 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.89
Solubility :	0.00000576 mg/ml ; 0.000000013 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.69
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 :	4.67

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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