4,5-Dichlorobenzene-1,3-disulfonamide

Introduction

CAS No. :	120-97-8	MDL No. :	MFCD00148948
Formula :	C6H6Cl2N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJQPMPFPNINLKP-UHFFFAOYSA-N
M.W :	305.16	Pubchem ID :	3038
Synonyms :	Diclofenamide	Chemical Name :	4,5-Dichlorobenzene-1,3-disulfonamide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.45
TPSA :	137.08 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.14
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.58 mg/ml ; 0.00846 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.541 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.544 mg/ml ; 0.00178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319-H351-H361	Packing Group:	N/A
GHS Pictogram:

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