N-(3-Chloro-1H-indol-7-yl)benzene-1,4-disulfonamide

Introduction

CAS No. :	165668-41-7	MDL No. :	MFCD00945325
Formula :	C14H12ClN3O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SETFNECMODOHTO-UHFFFAOYSA-N
M.W :	385.85	Pubchem ID :	216468
Synonyms :	E 7070	Chemical Name :	N-(3-Chloro-1H-indol-7-yl)benzene-1,4-disulfonamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.42
TPSA :	138.88 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.111 mg/ml ; 0.000289 mol/l
Class :	Soluble
Log S (Ali) :	-4.29
Solubility :	0.0196 mg/ml ; 0.0000508 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000493 mg/ml ; 0.00000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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

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