(2R,3R,4R,5S)-1-(2-Hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

Introduction

CAS No. :	72432-03-2	MDL No. :	MFCD28142869
Formula :	C8H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBAQFPQHRJAVAV-ULAWRXDQSA-N
M.W :	207.22	Pubchem ID :	441314
Synonyms :	BAY1099;BAY-m1099;Seibule;Glyset;Diastabol	Chemical Name :	(2R,3R,4R,5S)-1-(2-Hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	51.08
TPSA :	104.39 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) :	-9.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-2.57
Log Po/w (WLOGP) :	-3.64
Log Po/w (MLOGP) :	-2.47
Log Po/w (SILICOS-IT) :	-2.15
Consensus Log Po/w :	-1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.69
Solubility :	1020.0 mg/ml ; 4.92 mol/l
Class :	Highly soluble
Log S (Ali) :	0.92
Solubility :	1740.0 mg/ml ; 8.38 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.97
Solubility :	19400.0 mg/ml ; 93.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

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

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