(E)-N-(4-(N-(3-Methoxypyrazin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophen-2-yl)acrylamide

Introduction

CAS No. :	1360614-48-7	MDL No. :	MFCD02370191
Formula :	C18H15N5O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNPPHVLYVGMZMZ-XBXARRHUSA-N
M.W :	461.47	Pubchem ID :	1566236
Synonyms :		Chemical Name :	(E)-N-(4-(N-(3-Methoxypyrazin-2-yl)sulfamoyl)phenyl)-3-(5-nitrothiophen-2-yl)acrylamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.26
TPSA :	192.72 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0366 mg/ml ; 0.0000793 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.21
Solubility :	0.000282 mg/ml ; 0.000000612 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.39
Solubility :	0.00186 mg/ml ; 0.00000404 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.66

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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