4-Ethyl-N-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-5-yl)benzenesulfonamide

Introduction

CAS No. :	1196723-93-9	MDL No. :	MFCD22580417
Formula :	C21H19N3O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJTITGSAONQVPY-UHFFFAOYSA-N
M.W :	409.52	Pubchem ID :	44472508
Synonyms :		Chemical Name :	4-Ethyl-N-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-5-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.1
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	113.76
TPSA :	100.61 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	4.92
Log Po/w (WLOGP) :	5.85
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	4.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.66
Solubility :	0.000888 mg/ml ; 0.00000217 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.77
Solubility :	0.0000696 mg/ml ; 0.00000017 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.91
Solubility :	0.000005 mg/ml ; 0.0000000122 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.49

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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