N,N'-(Disulfanediylbis(ethane-2,1-diyl))bis(2,5-dichlorobenzenesulfonamide)

Introduction

CAS No. :	927822-86-4	MDL No. :	MFCD22683809
Formula :	C16H16Cl4N2O4S4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REQLACDIZMLXIC-UHFFFAOYSA-N
M.W :	570.38	Pubchem ID :	16047442
Synonyms :		Chemical Name :	N,N'-(Disulfanediylbis(ethane-2,1-diyl))bis(2,5-dichlorobenzenesulfonamide)

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.4
TPSA :	159.7 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	7.1
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	4.45

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.93
Solubility :	0.000666 mg/ml ; 0.00000117 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.82
Solubility :	0.00000856 mg/ml ; 0.000000015 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.91
Solubility :	0.000000703 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.63

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

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