(3-Cyanopyridin-4-yl)boronic acid

Introduction

CAS No. :	874290-89-8	MDL No. :	MFCD09037480
Formula :	C6H5BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BIFLCXDWWOPWRD-UHFFFAOYSA-N
M.W :	147.93	Pubchem ID :	44755175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.78
TPSA :	77.14 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 :	Yes
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	-1.37
Log Po/w (MLOGP) :	-1.96
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	25.7 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	35.4 mg/ml ; 0.239 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	15.5 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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