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

Introduction

CAS No. :	1346809-48-0	MDL No. :	MFCD16995277
Formula :	C13H18BN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEGXZWJZOPSEMJ-UHFFFAOYSA-N
M.W :	259.11	Pubchem ID :	71302332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.73
TPSA :	67.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.216 mg/ml ; 0.000834 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0851 mg/ml ; 0.000329 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0182 mg/ml ; 0.0000703 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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