tert-Butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate

Introduction

CAS No. :	1073354-70-7	MDL No. :	MFCD09027070
Formula :	C16H27BN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNLNGVZPEKSDAR-UHFFFAOYSA-N
M.W :	322.21	Pubchem ID :	16218387
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.84
TPSA :	62.58 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0502 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.0169 mg/ml ; 0.0000526 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0703 mg/ml ; 0.000218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.74

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

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