866100-14-3 (9,9-Dimethyl-9H-fluorene-2,7-diyl)diboronic acid

Introduction

CAS No. :	866100-14-3	MDL No. :	MFCD08704228
Formula :	C15H16B2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUVUGOUOAXADNE-UHFFFAOYSA-N
M.W :	281.91	Pubchem ID :	24820467
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	84.04
TPSA :	80.92 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	-0.65
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.147 mg/ml ; 0.00052 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0768 mg/ml ; 0.000273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0527 mg/ml ; 0.000187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

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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