3-((4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)methyl)pyridine

Introduction

CAS No. :	864754-21-2	MDL No. :	MFCD08706029
Formula :	C15H20BN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LVLQAPQDEZOFQU-UHFFFAOYSA-N
M.W :	285.15	Pubchem ID :	17999185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.25
TPSA :	49.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.364 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	1.16 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00796 mg/ml ; 0.0000279 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:	H302	Packing Group:
GHS Pictogram:

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