2-Bromo-5-(methylsulphonyl)aniline

Introduction

CAS No. :	942474-24-0	MDL No. :	MFCD09027715
Formula :	C7H8BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWPWDTCETLARFC-UHFFFAOYSA-N
M.W :	250.11	Pubchem ID :	26597513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.64
TPSA :	68.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.1
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) :	-2.43
Solubility :	0.925 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.56 mg/ml ; 0.00624 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.155 mg/ml ; 0.000619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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

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