1-Bromo-4-(phenylsulfonyl)benzene

Introduction

CAS No. :	23038-36-0	MDL No. :	MFCD00034047
Formula :	C12H9BrO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WUQDRRXKNVIWIR-UHFFFAOYSA-N
M.W :	297.17	Pubchem ID :	89970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	66.08
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	4.36
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0221 mg/ml ; 0.0000745 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.78
Solubility :	0.0499 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000618 mg/ml ; 0.00000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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