4-(6-((Methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenyl methanesulfonate

Introduction

CAS No. :	84449-65-0	MDL No. :	MFCD16620994
Formula :	C16H14O6S3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OPKQAMCWGICRGH-UHFFFAOYSA-N
M.W :	398.47	Pubchem ID :	13286041
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.17
TPSA :	131.74 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	5.41
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	3.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.0072 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.14
Solubility :	0.000291 mg/ml ; 0.00000073 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000516 mg/ml ; 0.00000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.09

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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