4,4'-Sulfonyldianiline

Introduction

CAS No. :	80-08-0	MDL No. :	MFCD00007887
Formula :	C12H12N2O2S	Boiling Point :	-
Linear Structure Formula :	SO2((C6H4)NH2)2	InChI Key :	MQJKPEGWNLWLTK-UHFFFAOYSA-N
M.W :	248.30	Pubchem ID :	2955
Synonyms :	4,4′-Diaminodiphenyl sulfone;DDS;Sulfona;4,4'-Sulfonyldianiline;Diaphenylsulfone;NSC 6091;4,4'-Diaminodiphenyl sulfone;Dapson	Chemical Name :	4,4'-Sulfonyldianiline

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.19
TPSA :	94.56 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	1.03 mg/ml ; 0.00416 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.71 mg/ml ; 0.00286 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0185 mg/ml ; 0.0000746 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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