1428761-14-1 Methyl 2-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)acetate

Introduction

CAS No. :	1428761-14-1	MDL No. :	MFCD18255618
Formula :	C14H20BNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JTRYMPVRASMMPR-UHFFFAOYSA-N
M.W :	277.12	Pubchem ID :	86721978
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.58
TPSA :	57.65 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.76 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.908 mg/ml ; 0.00328 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0218 mg/ml ; 0.0000787 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.04

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

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