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

Introduction

CAS No. :	1073372-04-9	MDL No. :	MFCD09037504
Formula :	C15H19BN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPRHNPBHUVCHKP-UHFFFAOYSA-N
M.W :	334.20	Pubchem ID :	44755203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.77
TPSA :	78.8 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0818 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0597 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.0126 mg/ml ; 0.0000378 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.52

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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