1-Bromo-3-(isopropylsulfonyl)benzene

Introduction

CAS No. :	70399-01-8	MDL No. :	MFCD00091605
Formula :	C9H11BrO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPYUPOJVBBWILU-UHFFFAOYSA-N
M.W :	263.15	Pubchem ID :	22953613
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.85
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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0917 mg/ml ; 0.000349 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.112 mg/ml ; 0.000426 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0263 mg/ml ; 0.0001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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