N-((4S,6S)-6-Methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)acetamide

Introduction

CAS No. :	147200-03-1	MDL No. :	MFCD12407171
Formula :	C10H14N2O5S3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MQRCTNZVQVRCRD-XNCJUZBTSA-N
M.W :	338.42	Pubchem ID :	10449801
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.49
TPSA :	168.4 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.34
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	5.53 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-2.86
Solubility :	0.468 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.81 mg/ml ; 0.00536 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.13

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

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