2-Bromo-1-methyl-4-(methylsulfonyl)benzene

Introduction

CAS No. :	702672-96-6	MDL No. :	MFCD13195739
Formula :	C8H9BrO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AIRSBUZFXFIKHJ-UHFFFAOYSA-N
M.W :	249.12	Pubchem ID :	53216987
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.2
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.204 mg/ml ; 0.000818 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.445 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0277 mg/ml ; 0.000111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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