Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate

Introduction

CAS No. :	959585-44-5	MDL No. :	MFCD16660239
Formula :	C12H19BN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WNEGZRZFYCBUGX-UHFFFAOYSA-N
M.W :	266.10	Pubchem ID :	60146089
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.86
TPSA :	62.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.67 mg/ml ; 0.00628 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.87 mg/ml ; 0.00704 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.857 mg/ml ; 0.00322 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.16

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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