(10-([1,1'-Biphenyl]-4-yl)anthracen-9-yl)boronic acid

Introduction

CAS No. :	400607-47-8	MDL No. :	MFCD27955786
Formula :	C26H19BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIOZCMIWAVEQPN-UHFFFAOYSA-N
M.W :	374.24	Pubchem ID :	23148606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	122.15
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.58
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	4.55
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.77
Solubility :	0.0000634 mg/ml ; 0.000000169 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.23
Solubility :	0.0000221 mg/ml ; 0.000000059 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.62
Solubility :	0.0000000906 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.77

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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