4-(3-(Difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl)benzenesulfonamide

Introduction

CAS No. :	169590-41-4	MDL No. :	MFCD09837763
Formula :	C17H14F3N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAZQAZKAZLXFMK-UHFFFAOYSA-N
M.W :	397.37	Pubchem ID :	3058754
Synonyms :	SC 46;SC 59046;SC 046	Chemical Name :	4-(3-(Difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.51
TPSA :	95.59 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	5.29
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0235 mg/ml ; 0.000059 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.51
Solubility :	0.0124 mg/ml ; 0.0000312 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000447 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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