4-(5-(p-Tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide

Introduction

CAS No. :	169590-42-5	MDL No. :	MFCD00941298
Formula :	C17H14F3N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZEKVGVHFLEQIL-UHFFFAOYSA-N
M.W :	381.37	Pubchem ID :	2662
Synonyms :	SC 58635;YM-177;Celebrex	Chemical Name :	4-(5-(p-Tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.96
TPSA :	86.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	5.75
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.0104 mg/ml ; 0.0000271 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00488 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000229 mg/ml ; 0.000000601 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P260-P273-P280-P308+P313-P391-P405-P501	UN#:	3077
Hazard Statements:	H360-H373-H401-H410	Packing Group:	Ⅲ
GHS Pictogram:

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