6-Morpholino-3-pyridineboronic Acid

Introduction

CAS No. :	904326-93-8	MDL No. :	MFCD03086116
Formula :	C9H13BN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFPQELNXDVTLEW-UHFFFAOYSA-N
M.W :	208.02	Pubchem ID :	46735167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.79
TPSA :	65.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	-1.78
Log Po/w (MLOGP) :	-1.02
Log Po/w (SILICOS-IT) :	-1.19
Consensus Log Po/w :	-0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	13.3 mg/ml ; 0.0641 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	35.5 mg/ml ; 0.171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	16.2 mg/ml ; 0.078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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:

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