Triphenylen-2-ylboronic acid

Introduction

CAS No. :	654664-63-8	MDL No. :	MFCD16660186
Formula :	C18H13BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXFBSZZEOWJJNL-UHFFFAOYSA-N
M.W :	272.11	Pubchem ID :	59805119
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.79
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.00908 mg/ml ; 0.0000334 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.32
Solubility :	0.0129 mg/ml ; 0.0000475 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.32
Solubility :	0.000132 mg/ml ; 0.000000484 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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