4,4'-Sulfonylbis(bromobenzene)

Introduction

CAS No. :	2050-48-8	MDL No. :	MFCD00017836
Formula :	C12H8Br2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QBNABJXQGRVIRA-UHFFFAOYSA-N
M.W :	376.06	Pubchem ID :	95927
Synonyms :

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 :	0.0
Molar Refractivity :	73.78
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	5.13
Log Po/w (MLOGP) :	4.4
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	4.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.22
Solubility :	0.00226 mg/ml ; 0.00000602 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00565 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.49
Solubility :	0.000123 mg/ml ; 0.000000327 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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