(9,10-Di(naphthalen-2-yl)anthracen-2-yl)boronic acid

Introduction

CAS No. :	867044-28-8	MDL No. :	MFCD11045063
Formula :	C34H23BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVPJWLBDGLWXCH-UHFFFAOYSA-N
M.W :	474.36	Pubchem ID :	23160220
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	34
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	157.16
TPSA :	40.46 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) :	-2.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	9.08
Log Po/w (WLOGP) :	7.31
Log Po/w (MLOGP) :	5.75
Log Po/w (SILICOS-IT) :	6.51
Consensus Log Po/w :	5.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.98
Solubility :	0.000000493 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.82
Solubility :	0.0000000713 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.87
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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