6-Methylthiochromane-7-sulfonamide 1,1-dioxide

Introduction

CAS No. :	1084-65-7	MDL No. :	MFCD00079454
Formula :	C10H13NO4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNQQBFNIYODEMB-UHFFFAOYSA-N
M.W :	275.34	Pubchem ID :	4165
Synonyms :		Chemical Name :	6-Methylthiochromane-7-sulfonamide 1,1-dioxide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.16
TPSA :	111.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.48 mg/ml ; 0.00902 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	1.14 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.216 mg/ml ; 0.000785 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

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

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