5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazole

Introduction

CAS No. :	903550-12-9	MDL No. :	MFCD09037502
Formula :	C15H29BN2O3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVCZMGOMGHMAIX-UHFFFAOYSA-N
M.W :	324.30	Pubchem ID :	44755201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.8
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	92.95
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0617 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0354 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0202 mg/ml ; 0.0000622 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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