(((5-(Methylsulfinyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-y

Introduction

CAS No. :	21414-41-5	MDL No. :	MFCD08460269
Formula :	C12H23NO10S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	437.51	Pubchem ID :	-
Synonyms :		Chemical Name :	(((5-(Methylsulfinyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)pentylidene)amino)oxy)sulfonic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	10
Num. H-bond acceptors :	11.0
Num. H-bond donors :	5.0
Molar Refractivity :	94.59
TPSA :	236.07 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	-2.07
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	-2.77
Log Po/w (SILICOS-IT) :	-2.77
Consensus Log Po/w :	-1.33

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.59
Solubility :	113.0 mg/ml ; 0.258 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	1.91 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.83
Solubility :	2970.0 mg/ml ; 6.79 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-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