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

Introduction

CAS No. :	1073353-75-9	MDL No. :	MFCD07781157
Formula :	C12H17BBrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KREVUNDLLHRZIB-UHFFFAOYSA-N
M.W :	313.98	Pubchem ID :	24212089
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.91
TPSA :	40.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.065 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.143 mg/ml ; 0.000457 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00815 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

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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