1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone

Introduction

CAS No. :	1227068-67-8	MDL No. :	MFCD18427628
Formula :	C13H22BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RENBVEOCTVQABH-UHFFFAOYSA-N
M.W :	251.13	Pubchem ID :	56737678
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.97
TPSA :	38.77 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 :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	3.44 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	11.2 mg/ml ; 0.0445 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.27 mg/ml ; 0.00506 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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