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

Introduction

CAS No. :	170569-88-7	MDL No. :	MFCD28138640
Formula :	C16H11F4N3O2S	Boiling Point :	-
Linear Structure Formula :	C15H8N2SO2NH2FCF3H	InChI Key :	TTZNQDOUNXBMJV-UHFFFAOYSA-N
M.W :	385.34	Pubchem ID :	9843089
Synonyms :	Trocoxil	Chemical Name :	4-(5-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.95
TPSA :	86.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	6.0
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	3.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.0144 mg/ml ; 0.0000374 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.62
Solubility :	0.00918 mg/ml ; 0.0000238 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.11
Solubility :	0.000299 mg/ml ; 0.000000776 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P260-P281-P308+P313-P314-P405-P501	UN#:	2811
Hazard Statements:	H360-H373-H412	Packing Group:	Ⅲ
GHS Pictogram:

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