N-(3-Oxo-3-(4-(pyridin-4-yl)piperazin-1-yl)propyl)benzo[c][1,2,5]thiadiazole-4-sulfonamide

Introduction

CAS No. :	1135243-19-4	MDL No. :
Formula :	C18H20N6O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXDHQWPQLKGANZ-UHFFFAOYSA-N
M.W :	432.52	Pubchem ID :	24768606
Synonyms :		Chemical Name :	N-(3-Oxo-3-(4-(pyridin-4-yl)piperazin-1-yl)propyl)benzo[c][1,2,5]thiadiazole-4-sulfonamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	116.7
TPSA :	145.01 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.558 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.201 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00305 mg/ml ; 0.00000705 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

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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