1083168-93-7 Methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate

Introduction

CAS No. :	1083168-93-7	MDL No. :	MFCD11855973
Formula :	C14H20BNO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AAGCRUBARZVHFE-UHFFFAOYSA-N
M.W :	293.12	Pubchem ID :	46739267
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.48
TPSA :	66.88 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.4 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.273 mg/ml ; 0.000931 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0443 mg/ml ; 0.000151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.18

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

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