1-Bromo-3-(methylsulfonyl)benzene

Introduction

CAS No. :	34896-80-5	MDL No. :	MFCD21364720
Formula :	C7H7BrO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBOMXUMQOVQNKT-UHFFFAOYSA-N
M.W :	235.10	Pubchem ID :	2757146
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.24
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.291 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.678 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0634 mg/ml ; 0.00027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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