3-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine

Introduction

CAS No. :	929203-04-3	MDL No. :	MFCD11973623
Formula :	C17H20BNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MMHFCEWVMQXVEV-UHFFFAOYSA-N
M.W :	281.16	Pubchem ID :	57345859
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.15
TPSA :	31.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0248 mg/ml ; 0.0000883 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.8
Solubility :	0.0446 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000205 mg/ml ; 0.000000728 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

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

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