(2R,3S,4R,5S,6S)-6-Methyltetrahydro-2H-pyran-2,3,4,5-tetraol

Introduction

CAS No. :	6696-41-9	MDL No. :	MFCD00069812
Formula :	C6H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHZGCJCMOBCMKK-SXUWKVJYSA-N
M.W :	164.16	Pubchem ID :	439554
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	34.57
TPSA :	90.15 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	-2.09
Log Po/w (WLOGP) :	-2.19
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	-1.72
Consensus Log Po/w :	-1.45

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.46
Solubility :	472.0 mg/ml ; 2.88 mol/l
Class :	Highly soluble
Log S (Ali) :	0.72
Solubility :	870.0 mg/ml ; 5.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.06
Solubility :	19100.0 mg/ml ; 116.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	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