(3-Methoxynaphthalen-2-yl)boronic acid

Introduction

CAS No. :	104115-76-6	MDL No. :	MFCD12025968
Formula :	C11H11BO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RHNSMLZROCLQBJ-UHFFFAOYSA-N
M.W :	202.01	Pubchem ID :	10888952
Synonyms :		Chemical Name :	(3-Methoxynaphthalen-2-yl)boronic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.27
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.363 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.383 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.162 mg/ml ; 0.0008 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine