1200537-40-1 1-(2-Methoxyethyl)-3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Introduction

CAS No. :	1200537-40-1	MDL No. :	MFCD22572270
Formula :	C14H25BN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTQJJMKARMAXCA-UHFFFAOYSA-N
M.W :	280.17	Pubchem ID :	58004614
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.79
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.6
TPSA :	45.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.644 mg/ml ; 0.0023 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	1.15 mg/ml ; 0.00412 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0536 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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