3,3'-Diamino-4,4'-dihydroxydiphenyl sulfone

Introduction

CAS No. :	7545-50-8	MDL No. :	MFCD00025181
Formula :	C12H12N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KECOIASOKMSRFT-UHFFFAOYSA-N
M.W :	280.30	Pubchem ID :	82047
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	71.23
TPSA :	135.02 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	-0.11
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.35 mg/ml ; 0.00483 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.249 mg/ml ; 0.00089 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.301 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

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

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