64096-87-3 Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide

Introduction

CAS No. :	64096-87-3	MDL No. :	MFCD03102802
Formula :	C6H10O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPJRJUVGGDVVDF-UHFFFAOYSA-N
M.W :	178.21	Pubchem ID :	1491755
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.58
TPSA :	79.82 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) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	40.9 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	26.2 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	82.4 mg/ml ; 0.462 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine