B-[4-(Hexyloxy)phenyl]boronic acid

Introduction

CAS No. :	121219-08-7	MDL No. :	MFCD04039027
Formula :	C12H19BO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XYNVLFGOOWUKQS-UHFFFAOYSA-N
M.W :	222.09	Pubchem ID :	3682148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.79
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.22 mg/ml ; 0.00099 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0319 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0793 mg/ml ; 0.000357 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	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