17396-35-9 4-Tetrahydrothiopyranone 1,1-dioxide

Introduction

CAS No. :	17396-35-9	MDL No. :	MFCD00460698
Formula :	C5H8O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XFMQGQAAHOGFQS-UHFFFAOYSA-N
M.W :	148.18	Pubchem ID :	262230
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.2
TPSA :	59.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	-0.94
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.17
Solubility :	101.0 mg/ml ; 0.682 mol/l
Class :	Very soluble
Log S (Ali) :	0.17
Solubility :	221.0 mg/ml ; 1.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	12.8 mg/ml ; 0.0867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319	Packing Group:
GHS Pictogram:

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