3-Ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Introduction

CAS No. :	1171892-40-2	MDL No. :	MFCD11878280
Formula :	C13H20BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSTJSRQLRFPSAI-UHFFFAOYSA-N
M.W :	249.11	Pubchem ID :	53398534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.01
TPSA :	40.58 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.389 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.538 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0172 mg/ml ; 0.0000689 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.2

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

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