597554-03-5 (10-(Naphthalen-2-yl)anthracen-9-yl)boronic acid

Introduction

CAS No. :	597554-03-5	MDL No. :	MFCD11973625
Formula :	C24H17BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YGVDBZMVEURVOW-UHFFFAOYSA-N
M.W :	348.20	Pubchem ID :	23088556
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.22
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.2
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	4.17
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.43
Solubility :	0.000129 mg/ml ; 0.000000371 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.83
Solubility :	0.000051 mg/ml ; 0.000000146 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.79
Solubility :	0.000000561 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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