325129-69-9 2,2'-(9,9-Dimethyl-9H-fluorene-2,7-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)

Introduction

CAS No. :	325129-69-9	MDL No. :	MFCD08704230
Formula :	C27H36B2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVFLMSKITNJVRB-UHFFFAOYSA-N
M.W :	446.19	Pubchem ID :	20640927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	137.34
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.39
Log Po/w (WLOGP) :	4.59
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.77
Solubility :	0.0000759 mg/ml ; 0.00000017 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.96
Solubility :	0.0000492 mg/ml ; 0.00000011 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.03
Solubility :	0.00000042 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.44

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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