4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile

Introduction

CAS No. :	878194-92-4	MDL No. :	MFCD09037481
Formula :	C12H15BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LUDBQHAQFBWGNI-UHFFFAOYSA-N
M.W :	230.07	Pubchem ID :	44755176
Synonyms :		Chemical Name :	4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.43
TPSA :	55.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.827 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.08 mg/ml ; 0.0047 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.044 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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