917807-18-2 Methyl tetrahydro-2H-thiopyran-4-carboxylate 1,1-dioxide

Introduction

CAS No. :	917807-18-2	MDL No. :	MFCD22418507
Formula :	C7H12O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKXKAFOHQCPATQ-UHFFFAOYSA-N
M.W :	192.23	Pubchem ID :	68328418
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.9
TPSA :	68.82 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	26.0 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	21.8 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	17.5 mg/ml ; 0.0908 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:	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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