9,9'-Spirobifluorene-2-boronic Acid

Introduction

CAS No. :	236389-21-2	MDL No. :	MFCD13248568
Formula :	C25H17BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDDLHUWVLROJLA-UHFFFAOYSA-N
M.W :	360.21	Pubchem ID :	22564369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.57
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.28
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.97
Solubility :	0.000388 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.88
Solubility :	0.000475 mg/ml ; 0.00000132 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.05
Solubility :	0.000000324 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.03

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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