Ethyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)acetate

Introduction

CAS No. :	864754-16-5	MDL No. :	MFCD08706026
Formula :	C13H21BN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YUEZJHOSHBTWPV-UHFFFAOYSA-N
M.W :	280.13	Pubchem ID :	16218385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.69
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.67
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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	1.0 mg/ml ; 0.00358 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.815 mg/ml ; 0.00291 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.358 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.28

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

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