2-Carboxythiophene-5-boronic acid

Introduction

CAS No. :	465515-31-5	MDL No. :	MFCD02323211
Formula :	C5H5BO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OQGIKNPOYTVNNF-UHFFFAOYSA-N
M.W :	171.97	Pubchem ID :	2779807
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.1
TPSA :	106.0 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	-0.56
Consensus Log Po/w :	-0.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	7.46 mg/ml ; 0.0434 mol/l
Class :	Very soluble
Log S (Ali) :	-2.19
Solubility :	1.1 mg/ml ; 0.00642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.07
Solubility :	203.0 mg/ml ; 1.18 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-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