5,5'-Disulfanediylbis(2-nitrobenzoic acid)

Introduction

CAS No. :	69-78-3	MDL No. :	MFCD00007140
Formula :	C14H8N2O8S2	Boiling Point :	-
Linear Structure Formula :	(SC6H3(NO2)COOH)2	InChI Key :	KIUMMUBSPKGMOY-UHFFFAOYSA-N
M.W :	396.35	Pubchem ID :	6254
Synonyms :	Ellman’s Reagent	Chemical Name :	5,5'-Disulfanediylbis(2-nitrobenzoic acid)

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	96.16
TPSA :	216.84 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	-1.73
Consensus Log Po/w :	1.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0495 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (Ali) :	-6.95
Solubility :	0.0000447 mg/ml ; 0.000000113 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	1.07 mg/ml ; 0.0027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine