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

Introduction

CAS No. :	1083326-46-8	MDL No. :	MFCD16660236
Formula :	C11H18BN3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XFYVLZVRMQJRCB-UHFFFAOYSA-N
M.W :	251.09	Pubchem ID :	56965734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.68
TPSA :	79.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	-0.74
Log Po/w (SILICOS-IT) :	-0.66
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	6.79 mg/ml ; 0.027 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	8.17 mg/ml ; 0.0325 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.46 mg/ml ; 0.00979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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