(2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol hydrochloride

Introduction

CAS No. :	73285-50-4	MDL No. :	MFCD00133247
Formula :	C6H14ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJIHMALTJRDNQI-VFQQELCFSA-N
M.W :	199.63	Pubchem ID :	13018787
Synonyms :		Chemical Name :	(2R,3R,4R,5S)-2-(Hydroxymethyl)piperidine-3,4,5-triol hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	5.0
Molar Refractivity :	47.17
TPSA :	92.95 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.0
Log Po/w (WLOGP) :	-2.55
Log Po/w (MLOGP) :	-1.99
Log Po/w (SILICOS-IT) :	-1.76
Consensus Log Po/w :	-1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	82.9 mg/ml ; 0.415 mol/l
Class :	Very soluble
Log S (Ali) :	-0.47
Solubility :	68.4 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.51
Solubility :	6420.0 mg/ml ; 32.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312	UN#:	N/A
Hazard Statements:	H302-H312-H332	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