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

Introduction

CAS No. :	6155-35-7	MDL No. :	MFCD00071591
Formula :	C6H14O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BNRKZHXOBMEUGK-NRBMBCGPSA-N
M.W :	182.17	Pubchem ID :	22856332
Synonyms :	6-deoxy-L-mannose monohydrate;α-L-Rhamnopyranose monohydrate	Chemical Name :	(2R,3R,4R,5R,6S)-6-Methyltetrahydro-2H-pyran-2,3,4,5-tetraol hydrate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	37.62
TPSA :	99.38 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) :	-9.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.17
Log Po/w (XLOGP3) :	-2.56
Log Po/w (WLOGP) :	-2.26
Log Po/w (MLOGP) :	-2.75
Log Po/w (SILICOS-IT) :	-1.72
Consensus Log Po/w :	-1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.64
Solubility :	801.0 mg/ml ; 4.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.02
Solubility :	1900.0 mg/ml ; 10.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.06
Solubility :	21200.0 mg/ml ; 116.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.14

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