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

Introduction

CAS No. :	849776-88-1	MDL No. :	MFCD06797463
Formula :	C16H21BN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSUARWLKVRBBKT-UHFFFAOYSA-N
M.W :	284.16	Pubchem ID :	2795327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.01
TPSA :	36.28 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0339 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0546 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.0035 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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

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