4-Hydroxytetrahydro-2H-thiopyran 1,1-dioxide

Introduction

CAS No. :	194152-05-1	MDL No. :	MFCD12152579
Formula :	C5H10O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JABSMKPYEZTJTE-UHFFFAOYSA-N
M.W :	150.20	Pubchem ID :	45791255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.16
TPSA :	62.75 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	54.9 mg/ml ; 0.365 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	72.1 mg/ml ; 0.48 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	64.2 mg/ml ; 0.428 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:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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