1-Bromo-4-(isopropylsulfinyl)benzene

Introduction

CAS No. :	1129287-54-2	MDL No. :	MFCD20529459
Formula :	C9H11BrOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KNOPNGNHCUFBRQ-UHFFFAOYSA-N
M.W :	247.15	Pubchem ID :	70699607
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.16
TPSA :	36.28 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.176 mg/ml ; 0.000712 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.353 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0198 mg/ml ; 0.0000802 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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