(3-(Adamantan-1-yl)-4-methoxyphenyl)boronic acid

Introduction

CAS No. :	459423-32-6	MDL No. :	MFCD08056355
Formula :	C17H23BO3	Boiling Point :	No data available
Linear Structure Formula :	C10H15C6H3(OCH3)B(OH)2	InChI Key :	FPZOBRFHRPQGAA-UHFFFAOYSA-N
M.W :	286.17	Pubchem ID :	23148592
Synonyms :		Chemical Name :	(3-(Adamantan-1-yl)-4-methoxyphenyl)boronic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.53
TPSA :	49.69 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) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.0152 mg/ml ; 0.0000532 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00319 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0954 mg/ml ; 0.000333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.7

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