(6-(Trifluoromethyl)pyridin-3-yl)boronic acid

Introduction

CAS No. :	868662-36-6	MDL No. :	MFCD07375381
Formula :	C6H5BF3NO2	Boiling Point :	-
Linear Structure Formula :	(HO)2BC5H3N(CF3)	InChI Key :	BNTIPMNMTIAWIW-UHFFFAOYSA-N
M.W :	190.92	Pubchem ID :	25134278
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.06
TPSA :	53.35 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	4.16 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	8.01 mg/ml ; 0.042 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.99 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	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